REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bs3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVQYCDSLV IGGGLAGLRA AVATQQKGLS TIVLSLIPVK RSHSAAAQGG DATA SEQUENCE MQASLGNSKM SDGDNEDLHF MDTVKGSDWG CDQKVARMFV NTAPKAIREL DATA SEQUENCE AAWGVPWTRI HKGDRMAIIN AQKTTITEED FRHGLIHSRD FGGTKKWRTC DATA SEQUENCE YTADATGHTM LFAVANECLK LGVSIQDRKE AIALIHQDGK CYGAVVRDLV DATA SEQUENCE TGDIIAYVAK GTLIATGGYG RIYKNTTNAV VCEGTGTAIA LETGIAQLGN DATA SEQUENCE MEAVQFHPTP LFPSGILLTE GCRGDGGILR DVDGHRFMPD YEPEKKELAS DATA SEQUENCE RDVVSRRMIE HIRKGKGVQS PYGQHLWLDI SILGRKHIET NLRDVQEICE DATA SEQUENCE YFAGIDPAEK WAPVLPMQHY SMGGIRTDYR GEAKLKGLFS AGEAACWDMH DATA SEQUENCE GFNRLGGNSV SEAVVAGMIV GEYFAEHCAN TQVDLETKTL EKFVKGQEAY DATA SEQUENCE MKSLVESKGT EDVFKIKNRM KDVMDDNVGI FRDGPHLEKA VKELEELYKK DATA SEQUENCE SKNVGIKNKR LHANPELEEA YRVPMMLKVA LCVAKGALDR TESRGAHNRE DATA SEQUENCE DYPKRDDINW LNRTLASWPN PEQTLPTLEY EALDVNEMEI APGYRGYGAK DATA SEQUENCE GNYIENPLSV KRQEEIDKIQ SELEAAGKDR HAIQEALMPY ELPAKYKARN DATA SEQUENCE ERLGDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 3.258 123.655 120.400 -0.006 0.000 2.240 2 K HA 0.732 5.050 4.320 -0.003 0.000 0.271 2 K C -1.420 175.150 176.600 -0.052 0.000 1.018 2 K CA -0.730 55.541 56.287 -0.027 0.000 0.874 2 K CB 2.056 34.543 32.500 -0.022 0.000 1.098 2 K HN 0.441 nan 8.250 nan 0.000 0.458 3 V N 3.036 122.904 119.914 -0.076 0.000 2.709 3 V HA 0.292 4.410 4.120 -0.003 0.000 0.308 3 V C -0.804 175.194 176.094 -0.161 0.000 1.062 3 V CA -1.035 61.204 62.300 -0.101 0.000 0.901 3 V CB 1.974 33.774 31.823 -0.037 0.000 1.003 3 V HN 0.637 nan 8.190 nan 0.000 0.425 4 Q N 2.787 122.415 119.800 -0.287 0.000 2.340 4 Q HA 0.508 4.846 4.340 -0.003 0.000 0.268 4 Q C -1.542 174.383 176.000 -0.125 0.000 1.031 4 Q CA -0.531 55.086 55.803 -0.309 0.000 0.804 4 Q CB 2.997 31.277 28.738 -0.762 0.000 1.286 4 Q HN 0.790 nan 8.270 nan 0.000 0.448 5 Y N 1.938 122.177 120.300 -0.103 0.000 2.468 5 Y HA 0.638 5.186 4.550 -0.004 0.000 0.342 5 Y C -0.663 175.240 175.900 0.005 0.000 1.021 5 Y CA -0.794 57.286 58.100 -0.032 0.000 1.079 5 Y CB 1.151 39.592 38.460 -0.032 0.000 1.226 5 Y HN 0.816 nan 8.280 nan 0.000 0.460 6 C N 3.202 121.947 119.300 -0.925 0.000 3.285 6 C HA 0.419 4.877 4.460 -0.003 0.000 0.325 6 C C 0.249 174.743 174.990 -0.827 0.000 1.304 6 C CA -0.740 57.959 59.018 -0.533 0.000 1.319 6 C CB 1.505 29.149 27.740 -0.160 0.000 1.640 6 C HN 0.875 nan 8.230 nan 0.000 0.477 7 D N 1.054 121.257 120.400 -0.328 0.000 2.149 7 D HA 0.038 4.676 4.640 -0.003 0.000 0.201 7 D C 0.446 176.626 176.300 -0.200 0.000 0.972 7 D CA 1.387 55.267 54.000 -0.199 0.000 0.835 7 D CB 0.218 40.989 40.800 -0.049 0.000 0.966 7 D HN 0.668 nan 8.370 nan 0.000 0.476 8 S N 0.517 116.124 115.700 -0.155 0.000 2.659 8 S HA 0.383 4.851 4.470 -0.003 0.000 0.312 8 S C -0.700 173.949 174.600 0.081 0.000 1.114 8 S CA -0.728 57.418 58.200 -0.090 0.000 1.063 8 S CB 2.149 65.243 63.200 -0.176 0.000 0.996 8 S HN 0.036 nan 8.310 nan 0.000 0.478 9 L N 4.982 126.315 121.223 0.183 0.000 2.282 9 L HA 0.681 5.019 4.340 -0.003 0.000 0.288 9 L C -1.071 175.880 176.870 0.135 0.000 1.033 9 L CA -0.291 54.626 54.840 0.129 0.000 0.807 9 L CB 1.074 43.189 42.059 0.093 0.000 1.209 9 L HN 0.439 nan 8.230 nan 0.000 0.423 10 V N 6.932 126.875 119.914 0.048 0.000 2.409 10 V HA 0.446 4.564 4.120 -0.003 0.000 0.291 10 V C 0.046 176.099 176.094 -0.067 0.000 1.020 10 V CA -0.443 61.840 62.300 -0.028 0.000 0.848 10 V CB 1.562 33.377 31.823 -0.013 0.000 0.990 10 V HN 0.588 nan 8.190 nan 0.000 0.430 11 I N 4.610 125.126 120.570 -0.091 0.000 2.330 11 I HA 0.740 4.908 4.170 -0.003 0.000 0.286 11 I C 0.618 176.686 176.117 -0.082 0.000 1.025 11 I CA -0.087 61.158 61.300 -0.093 0.000 1.197 11 I CB 1.290 39.237 38.000 -0.089 0.000 1.358 11 I HN 0.867 nan 8.210 nan 0.000 0.467 12 G N 3.475 112.232 108.800 -0.071 0.000 3.239 12 G HA2 0.084 4.042 3.960 -0.003 0.000 0.666 12 G HA3 0.084 4.042 3.960 -0.003 0.000 0.666 12 G C -0.134 174.737 174.900 -0.047 0.000 1.313 12 G CA -0.533 44.534 45.100 -0.055 0.000 1.001 12 G HN 0.878 nan 8.290 nan 0.000 0.573 13 G N 0.498 109.276 108.800 -0.037 0.000 3.959 13 G HA2 0.667 4.625 3.960 -0.003 0.000 0.298 13 G HA3 0.667 4.625 3.960 -0.003 0.000 0.298 13 G C 0.813 175.701 174.900 -0.020 0.000 1.211 13 G CA 0.915 45.995 45.100 -0.033 0.000 1.001 13 G HN 1.214 nan 8.290 nan 0.000 0.561 14 G N -0.437 108.358 108.800 -0.009 0.000 2.543 14 G HA2 0.390 4.348 3.960 -0.003 0.000 0.267 14 G HA3 0.390 4.348 3.960 -0.003 0.000 0.267 14 G C 1.140 176.049 174.900 0.017 0.000 1.406 14 G CA -0.740 44.367 45.100 0.010 0.000 1.048 14 G HN 0.136 nan 8.290 nan 0.000 0.548 15 L N 0.009 121.253 121.223 0.035 0.000 2.012 15 L HA -0.152 4.186 4.340 -0.003 0.000 0.210 15 L C 3.349 180.246 176.870 0.044 0.000 1.073 15 L CA 1.700 56.572 54.840 0.053 0.000 0.748 15 L CB -0.428 41.673 42.059 0.072 0.000 0.891 15 L HN 0.578 nan 8.230 nan 0.000 0.431 16 A N -0.002 122.832 122.820 0.022 0.000 1.873 16 A HA -0.112 4.206 4.320 -0.003 0.000 0.215 16 A C 2.390 179.958 177.584 -0.027 0.000 1.186 16 A CA 1.721 53.752 52.037 -0.010 0.000 0.616 16 A CB -1.302 17.675 19.000 -0.038 0.000 0.823 16 A HN 0.444 nan 8.150 nan 0.000 0.442 17 G N -0.218 108.562 108.800 -0.033 0.000 2.421 17 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.216 17 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.216 17 G C 1.569 176.460 174.900 -0.015 0.000 1.171 17 G CA 1.012 46.085 45.100 -0.045 0.000 0.775 17 G HN 0.412 nan 8.290 nan 0.000 0.543 18 L N -0.245 120.978 121.223 -0.000 0.000 2.046 18 L HA -0.036 4.302 4.340 -0.003 0.000 0.208 18 L C 2.922 179.820 176.870 0.048 0.000 1.077 18 L CA 1.227 56.074 54.840 0.011 0.000 0.747 18 L CB -0.318 41.744 42.059 0.004 0.000 0.896 18 L HN 0.150 nan 8.230 nan 0.000 0.432 19 R N 0.675 121.221 120.500 0.075 0.000 2.115 19 R HA -0.081 4.257 4.340 -0.003 0.000 0.230 19 R C 2.159 178.525 176.300 0.110 0.000 1.111 19 R CA 1.521 57.700 56.100 0.131 0.000 0.976 19 R CB -0.530 29.849 30.300 0.133 0.000 0.870 19 R HN 0.310 nan 8.270 nan 0.000 0.445 20 A N -0.014 122.841 122.820 0.060 0.000 1.969 20 A HA 0.054 4.372 4.320 -0.003 0.000 0.218 20 A C 2.294 179.943 177.584 0.108 0.000 1.169 20 A CA 1.430 53.507 52.037 0.067 0.000 0.635 20 A CB -0.820 18.169 19.000 -0.018 0.000 0.810 20 A HN 0.432 nan 8.150 nan 0.000 0.445 21 A N -0.505 122.361 122.820 0.077 0.000 1.930 21 A HA 0.030 4.348 4.320 -0.003 0.000 0.217 21 A C 2.184 179.804 177.584 0.059 0.000 1.175 21 A CA 1.656 53.736 52.037 0.071 0.000 0.627 21 A CB -0.780 18.240 19.000 0.033 0.000 0.815 21 A HN 0.342 nan 8.150 nan 0.000 0.443 22 V N -0.142 119.812 119.914 0.067 0.000 2.343 22 V HA -0.250 3.868 4.120 -0.003 0.000 0.247 22 V C 3.063 179.213 176.094 0.092 0.000 1.051 22 V CA 1.881 64.221 62.300 0.066 0.000 1.036 22 V CB -1.194 30.699 31.823 0.117 0.000 0.654 22 V HN 0.613 nan 8.190 nan 0.000 0.451 23 A N 0.753 123.646 122.820 0.122 0.000 1.908 23 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 23 A C 2.498 180.119 177.584 0.062 0.000 1.181 23 A CA 2.835 54.940 52.037 0.113 0.000 0.627 23 A CB -0.968 18.112 19.000 0.133 0.000 0.818 23 A HN 0.654 nan 8.150 nan 0.000 0.445 24 T N -3.196 111.391 114.554 0.056 0.000 2.851 24 T HA -0.105 4.243 4.350 -0.003 0.000 0.262 24 T C 1.964 176.658 174.700 -0.010 0.000 1.043 24 T CA 1.453 63.550 62.100 -0.006 0.000 1.140 24 T CB -0.335 68.515 68.868 -0.029 0.000 0.872 24 T HN 0.348 nan 8.240 nan 0.000 0.446 25 Q N 2.096 121.901 119.800 0.008 0.000 2.124 25 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 25 Q C 2.394 178.393 176.000 -0.002 0.000 0.977 25 Q CA 1.953 57.755 55.803 -0.002 0.000 0.850 25 Q CB -0.582 28.154 28.738 -0.003 0.000 0.901 25 Q HN 0.888 nan 8.270 nan 0.000 0.429 26 Q N 0.130 119.936 119.800 0.010 0.000 2.364 26 Q HA -0.154 4.184 4.340 -0.003 0.000 0.209 26 Q C 0.489 176.492 176.000 0.004 0.000 0.977 26 Q CA 1.417 57.227 55.803 0.012 0.000 0.885 26 Q CB -0.264 28.497 28.738 0.038 0.000 0.941 26 Q HN 0.374 nan 8.270 nan 0.000 0.464 27 K N -0.491 119.906 120.400 -0.005 0.000 2.576 27 K HA 0.401 4.719 4.320 -0.003 0.000 0.209 27 K C 0.614 177.202 176.600 -0.020 0.000 1.049 27 K CA 0.133 56.411 56.287 -0.015 0.000 1.140 27 K CB 0.651 33.136 32.500 -0.024 0.000 0.871 27 K HN 0.234 nan 8.250 nan 0.000 0.479 28 G N 1.419 110.210 108.800 -0.015 0.000 2.179 28 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.260 28 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.260 28 G C -0.039 174.852 174.900 -0.014 0.000 0.977 28 G CA -0.072 45.020 45.100 -0.013 0.000 0.641 28 G HN 0.296 nan 8.290 nan 0.000 0.533 29 L N 2.349 123.556 121.223 -0.027 0.000 2.313 29 L HA 0.466 4.804 4.340 -0.003 0.000 0.282 29 L C 1.278 178.136 176.870 -0.021 0.000 1.092 29 L CA -0.054 54.765 54.840 -0.036 0.000 0.831 29 L CB 1.352 43.361 42.059 -0.084 0.000 1.159 29 L HN 0.390 nan 8.230 nan 0.000 0.442 30 S N 1.455 117.156 115.700 0.001 0.000 2.516 30 S HA 0.270 4.738 4.470 -0.003 0.000 0.282 30 S C 0.061 174.652 174.600 -0.014 0.000 1.286 30 S CA -0.629 57.577 58.200 0.010 0.000 1.066 30 S CB 0.857 64.087 63.200 0.050 0.000 0.884 30 S HN 0.709 nan 8.310 nan 0.000 0.491 31 T N 2.395 116.948 114.554 -0.001 0.000 2.900 31 T HA 0.677 5.025 4.350 -0.003 0.000 0.295 31 T C -0.742 173.971 174.700 0.023 0.000 1.044 31 T CA -0.978 61.127 62.100 0.008 0.000 0.995 31 T CB 0.667 69.549 68.868 0.024 0.000 1.072 31 T HN 0.669 nan 8.240 nan 0.000 0.473 32 I N 3.186 123.777 120.570 0.035 0.000 2.509 32 I HA 0.564 4.732 4.170 -0.003 0.000 0.293 32 I C -0.784 175.340 176.117 0.013 0.000 1.020 32 I CA -1.300 60.024 61.300 0.041 0.000 1.088 32 I CB 2.433 40.493 38.000 0.101 0.000 1.267 32 I HN 0.412 nan 8.210 nan 0.000 0.430 33 V N 6.931 126.838 119.914 -0.011 0.000 2.409 33 V HA 0.425 4.543 4.120 -0.003 0.000 0.291 33 V C -0.062 175.989 176.094 -0.072 0.000 1.020 33 V CA -0.504 61.774 62.300 -0.038 0.000 0.848 33 V CB 1.688 33.491 31.823 -0.032 0.000 0.990 33 V HN 0.459 nan 8.190 nan 0.000 0.430 34 L N 3.879 125.033 121.223 -0.114 0.000 2.325 34 L HA 0.769 5.107 4.340 -0.003 0.000 0.279 34 L C 0.173 176.983 176.870 -0.101 0.000 1.054 34 L CA 0.025 54.773 54.840 -0.155 0.000 0.804 34 L CB 1.839 43.744 42.059 -0.256 0.000 1.200 34 L HN 0.691 nan 8.230 nan 0.000 0.436 35 S N 1.137 116.789 115.700 -0.081 0.000 2.537 35 S HA 0.439 4.907 4.470 -0.003 0.000 0.270 35 S C 0.517 175.095 174.600 -0.036 0.000 1.142 35 S CA -0.678 57.490 58.200 -0.053 0.000 0.870 35 S CB 1.389 64.563 63.200 -0.044 0.000 1.112 35 S HN 0.598 nan 8.310 nan 0.000 0.466 36 L N 3.267 124.477 121.223 -0.022 0.000 2.141 36 L HA 0.162 4.500 4.340 -0.003 0.000 0.209 36 L C 0.804 177.672 176.870 -0.003 0.000 1.094 36 L CA 1.107 55.943 54.840 -0.006 0.000 0.763 36 L CB -0.412 41.647 42.059 0.001 0.000 0.908 36 L HN 0.659 nan 8.230 nan 0.000 0.437 37 I N -5.892 114.673 120.570 -0.008 0.000 3.145 37 I HA 0.509 4.677 4.170 -0.003 0.000 0.313 37 I C -2.707 173.400 176.117 -0.016 0.000 1.122 37 I CA -2.829 58.468 61.300 -0.005 0.000 0.987 37 I CB 1.334 39.336 38.000 0.004 0.000 1.236 37 I HN -0.371 nan 8.210 nan 0.000 0.453 38 P HA -0.022 nan 4.420 nan 0.000 0.262 38 P C 1.185 178.457 177.300 -0.047 0.000 1.182 38 P CA -0.155 62.922 63.100 -0.038 0.000 0.761 38 P CB 0.717 32.395 31.700 -0.037 0.000 0.795 39 V N 2.405 122.279 119.914 -0.067 0.000 2.453 39 V HA -0.267 3.851 4.120 -0.003 0.000 0.252 39 V C 1.450 177.498 176.094 -0.077 0.000 1.068 39 V CA 1.617 63.876 62.300 -0.068 0.000 1.070 39 V CB -1.233 30.543 31.823 -0.079 0.000 0.664 39 V HN 0.390 nan 8.190 nan 0.000 0.461 40 K N 0.032 120.348 120.400 -0.140 0.000 2.525 40 K HA 0.155 4.473 4.320 -0.003 0.000 0.192 40 K C 1.854 178.477 176.600 0.038 0.000 1.029 40 K CA 0.437 56.626 56.287 -0.164 0.000 1.029 40 K CB -0.071 32.082 32.500 -0.578 0.000 0.814 40 K HN 0.538 nan 8.250 nan 0.000 0.503 41 R N -0.232 120.285 120.500 0.029 0.000 2.397 41 R HA 0.177 4.515 4.340 -0.003 0.000 0.241 41 R C -0.045 176.293 176.300 0.064 0.000 0.914 41 R CA -0.102 56.039 56.100 0.069 0.000 1.071 41 R CB 0.732 31.060 30.300 0.047 0.000 1.116 41 R HN -0.033 nan 8.270 nan 0.000 0.524 42 S N 0.711 116.441 115.700 0.050 0.000 2.569 42 S HA -0.081 4.387 4.470 -0.003 0.000 0.274 42 S C 0.996 175.648 174.600 0.087 0.000 1.353 42 S CA -0.192 58.044 58.200 0.060 0.000 1.023 42 S CB 0.653 63.877 63.200 0.039 0.000 0.876 42 S HN 0.359 nan 8.310 nan 0.000 0.540 43 H N 1.984 121.055 119.070 0.003 0.000 2.426 43 H HA -0.086 4.468 4.556 -0.003 0.000 0.298 43 H C 2.009 177.345 175.328 0.013 0.000 1.107 43 H CA 2.091 58.138 56.048 -0.003 0.000 1.298 43 H CB -0.375 29.369 29.762 -0.030 0.000 1.377 43 H HN 0.503 nan 8.280 nan 0.000 0.519 44 S N -0.363 115.328 115.700 -0.016 0.000 2.407 44 S HA -0.250 4.218 4.470 -0.003 0.000 0.235 44 S C 2.328 176.891 174.600 -0.061 0.000 1.036 44 S CA 0.910 59.088 58.200 -0.038 0.000 1.013 44 S CB -0.569 62.646 63.200 0.026 0.000 0.820 44 S HN 0.698 nan 8.310 nan 0.000 0.476 45 A N 0.825 123.631 122.820 -0.024 0.000 2.070 45 A HA 0.161 4.479 4.320 -0.003 0.000 0.220 45 A C 2.140 179.705 177.584 -0.032 0.000 1.159 45 A CA 1.460 53.516 52.037 0.031 0.000 0.656 45 A CB -0.624 18.451 19.000 0.124 0.000 0.800 45 A HN 0.526 nan 8.150 nan 0.000 0.453 46 A N -0.557 122.163 122.820 -0.167 0.000 2.169 46 A HA 0.549 4.867 4.320 -0.003 0.000 0.212 46 A C 1.358 178.854 177.584 -0.147 0.000 1.153 46 A CA 0.629 52.554 52.037 -0.187 0.000 0.756 46 A CB -0.715 18.094 19.000 -0.318 0.000 0.813 46 A HN 0.999 nan 8.150 nan 0.000 0.471 47 A N 0.101 122.845 122.820 -0.127 0.000 2.522 47 A HA 0.341 4.659 4.320 -0.003 0.000 0.256 47 A C 0.720 178.268 177.584 -0.060 0.000 1.086 47 A CA 0.188 52.185 52.037 -0.067 0.000 0.763 47 A CB -0.027 18.953 19.000 -0.033 0.000 1.024 47 A HN 0.587 nan 8.150 nan 0.000 0.502 48 Q N 2.376 122.130 119.800 -0.076 0.000 2.211 48 Q HA 0.100 4.438 4.340 -0.003 0.000 0.242 48 Q C 1.851 177.727 176.000 -0.206 0.000 0.825 48 Q CA 0.504 56.245 55.803 -0.103 0.000 0.951 48 Q CB 0.671 29.355 28.738 -0.089 0.000 1.130 48 Q HN 0.874 nan 8.270 nan 0.000 0.496 49 G N 1.362 109.975 108.800 -0.311 0.000 2.434 49 G HA2 0.243 4.201 3.960 -0.003 0.000 0.214 49 G HA3 0.243 4.201 3.960 -0.003 0.000 0.214 49 G C 0.655 175.042 174.900 -0.855 0.000 1.202 49 G CA 0.829 45.402 45.100 -0.878 0.000 0.788 49 G HN 0.478 nan 8.290 nan 0.000 0.539 50 G N -1.633 106.903 108.800 -0.440 0.000 2.369 50 G HA2 0.313 4.271 3.960 -0.003 0.000 0.295 50 G HA3 0.313 4.271 3.960 -0.003 0.000 0.295 50 G C -1.130 173.793 174.900 0.038 0.000 1.298 50 G CA -0.164 44.861 45.100 -0.125 0.000 0.940 50 G HN 0.574 nan 8.290 nan 0.000 0.536 51 M N 0.743 120.442 119.600 0.165 0.000 2.243 51 M HA 0.634 5.112 4.480 -0.003 0.000 0.324 51 M C -0.101 176.284 176.300 0.143 0.000 1.031 51 M CA -0.755 54.661 55.300 0.193 0.000 0.949 51 M CB 1.760 34.518 32.600 0.263 0.000 1.615 51 M HN 0.699 nan 8.290 nan 0.000 0.430 52 Q N 3.518 123.435 119.800 0.194 0.000 2.288 52 Q HA 0.681 5.019 4.340 -0.003 0.000 0.258 52 Q C -1.675 174.382 176.000 0.095 0.000 0.957 52 Q CA -0.052 55.827 55.803 0.127 0.000 0.919 52 Q CB 1.087 29.952 28.738 0.212 0.000 1.185 52 Q HN 0.743 nan 8.270 nan 0.000 0.408 53 A N 2.780 125.546 122.820 -0.090 0.000 2.532 53 A HA 0.397 4.715 4.320 -0.003 0.000 0.296 53 A C -0.722 176.779 177.584 -0.139 0.000 1.058 53 A CA -0.515 51.469 52.037 -0.089 0.000 0.729 53 A CB 1.208 20.142 19.000 -0.110 0.000 1.285 53 A HN 0.807 nan 8.150 nan 0.000 0.396 54 S N 2.736 118.386 115.700 -0.083 0.000 4.183 54 S HA 0.302 4.770 4.470 -0.003 0.000 0.195 54 S C 0.920 175.497 174.600 -0.039 0.000 1.421 54 S CA -0.400 57.767 58.200 -0.055 0.000 0.920 54 S CB -0.963 62.249 63.200 0.019 0.000 1.525 54 S HN 0.588 nan 8.310 nan 0.000 0.447 55 L N 1.487 122.674 121.223 -0.061 0.000 2.072 55 L HA 0.191 4.529 4.340 -0.003 0.000 0.205 55 L C 2.146 179.000 176.870 -0.026 0.000 1.079 55 L CA 0.727 55.531 54.840 -0.059 0.000 0.752 55 L CB -1.141 40.861 42.059 -0.096 0.000 0.906 55 L HN 0.792 nan 8.230 nan 0.000 0.436 56 G N 0.113 108.905 108.800 -0.012 0.000 2.147 56 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.244 56 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.244 56 G C 0.485 175.391 174.900 0.010 0.000 1.005 56 G CA 0.712 45.815 45.100 0.006 0.000 0.713 56 G HN 0.486 nan 8.290 nan 0.000 0.515 57 N N 0.068 118.764 118.700 -0.005 0.000 2.109 57 N HA 0.074 4.812 4.740 -0.003 0.000 0.188 57 N C 1.842 177.328 175.510 -0.040 0.000 1.034 57 N CA 0.962 54.002 53.050 -0.018 0.000 0.846 57 N CB -0.056 38.398 38.487 -0.055 0.000 1.010 57 N HN 0.653 nan 8.380 nan 0.000 0.425 58 S N 0.654 116.328 115.700 -0.044 0.000 2.614 58 S HA 0.152 4.620 4.470 -0.003 0.000 0.265 58 S C 1.060 175.625 174.600 -0.058 0.000 1.303 58 S CA -0.618 57.535 58.200 -0.078 0.000 1.000 58 S CB 1.759 64.975 63.200 0.026 0.000 0.935 58 S HN 0.044 nan 8.310 nan 0.000 0.551 59 K N 0.628 120.969 120.400 -0.098 0.000 2.044 59 K HA -0.043 4.275 4.320 -0.003 0.000 0.210 59 K C 1.712 178.220 176.600 -0.154 0.000 1.049 59 K CA 2.047 58.266 56.287 -0.114 0.000 0.927 59 K CB -0.562 31.856 32.500 -0.137 0.000 0.713 59 K HN 0.673 nan 8.250 nan 0.000 0.443 60 M N 0.586 120.045 119.600 -0.234 0.000 2.686 60 M HA 0.044 4.522 4.480 -0.003 0.000 0.246 60 M C 0.978 177.164 176.300 -0.191 0.000 1.096 60 M CA 0.877 55.918 55.300 -0.430 0.000 1.076 60 M CB -0.406 31.546 32.600 -1.080 0.000 1.504 60 M HN 0.037 nan 8.290 nan 0.000 0.524 61 S N -1.103 114.568 115.700 -0.049 0.000 2.540 61 S HA 0.059 4.527 4.470 -0.003 0.000 0.222 61 S C 0.576 175.176 174.600 -0.000 0.000 1.008 61 S CA -0.482 57.729 58.200 0.019 0.000 0.939 61 S CB 0.566 63.800 63.200 0.057 0.000 0.865 61 S HN 0.449 nan 8.310 nan 0.000 0.499 62 D N 1.686 122.075 120.400 -0.020 0.000 2.531 62 D HA 0.150 4.788 4.640 -0.003 0.000 0.239 62 D C 1.228 177.528 176.300 0.000 0.000 1.144 62 D CA 1.638 55.637 54.000 -0.000 0.000 0.869 62 D CB 0.456 41.256 40.800 -0.001 0.000 1.160 62 D HN 0.435 nan 8.370 nan 0.000 0.484 63 G N 3.619 112.426 108.800 0.011 0.000 2.195 63 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.246 63 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.246 63 G C 0.377 175.285 174.900 0.015 0.000 0.984 63 G CA 0.307 45.413 45.100 0.010 0.000 0.633 63 G HN 0.680 nan 8.290 nan 0.000 0.525 64 D N 1.446 121.856 120.400 0.017 0.000 2.399 64 D HA 0.497 5.135 4.640 -0.003 0.000 0.241 64 D C 0.714 177.029 176.300 0.026 0.000 1.133 64 D CA 0.819 54.833 54.000 0.023 0.000 0.890 64 D CB 0.465 41.275 40.800 0.017 0.000 1.201 64 D HN 0.756 nan 8.370 nan 0.000 0.432 65 N N 0.072 118.796 118.700 0.041 0.000 3.277 65 N HA 0.188 4.926 4.740 -0.003 0.000 0.278 65 N C 0.095 175.654 175.510 0.081 0.000 1.544 65 N CA -0.629 52.449 53.050 0.047 0.000 0.869 65 N CB 0.298 38.803 38.487 0.030 0.000 1.584 65 N HN 0.061 nan 8.380 nan 0.000 0.564 66 E N -0.260 119.984 120.200 0.073 0.000 2.118 66 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 66 E C 0.456 177.126 176.600 0.117 0.000 0.992 66 E CA 1.747 58.196 56.400 0.082 0.000 0.804 66 E CB -0.256 29.466 29.700 0.037 0.000 0.741 66 E HN 0.534 nan 8.360 nan 0.000 0.458 67 D N 0.206 120.659 120.400 0.087 0.000 2.117 67 D HA -0.136 4.502 4.640 -0.003 0.000 0.197 67 D C 2.018 178.432 176.300 0.190 0.000 0.987 67 D CA 0.859 54.940 54.000 0.134 0.000 0.829 67 D CB -0.206 40.634 40.800 0.066 0.000 0.961 67 D HN 0.211 nan 8.370 nan 0.000 0.460 68 L N -0.098 121.209 121.223 0.140 0.000 2.093 68 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 68 L C 2.528 179.505 176.870 0.178 0.000 1.085 68 L CA 0.990 55.907 54.840 0.127 0.000 0.755 68 L CB -0.543 41.569 42.059 0.088 0.000 0.904 68 L HN 0.189 nan 8.230 nan 0.000 0.435 69 H N -0.637 118.483 119.070 0.083 0.000 2.357 69 H HA -0.228 4.326 4.556 -0.004 0.000 0.301 69 H C 2.262 177.659 175.328 0.114 0.000 1.082 69 H CA 1.362 57.462 56.048 0.087 0.000 1.342 69 H CB 0.169 29.971 29.762 0.068 0.000 1.389 69 H HN 0.234 nan 8.280 nan 0.000 0.511 70 F N 1.118 121.093 119.950 0.041 0.000 2.095 70 F HA -0.262 4.263 4.527 -0.003 0.000 0.298 70 F C 2.569 178.337 175.800 -0.053 0.000 1.104 70 F CA 1.887 59.849 58.000 -0.063 0.000 1.232 70 F CB -0.513 38.439 39.000 -0.079 0.000 0.987 70 F HN 0.151 nan 8.300 nan 0.000 0.475 71 M N -0.024 119.495 119.600 -0.136 0.000 2.117 71 M HA -0.205 4.273 4.480 -0.003 0.000 0.262 71 M C 1.689 177.848 176.300 -0.236 0.000 1.065 71 M CA 2.058 57.201 55.300 -0.261 0.000 1.114 71 M CB -0.436 32.136 32.600 -0.048 0.000 1.361 71 M HN 0.042 nan 8.290 nan 0.000 0.408 72 D N -0.281 120.070 120.400 -0.082 0.000 2.144 72 D HA -0.132 4.506 4.640 -0.003 0.000 0.199 72 D C 1.869 178.103 176.300 -0.110 0.000 0.984 72 D CA 1.817 55.786 54.000 -0.051 0.000 0.834 72 D CB -0.415 40.419 40.800 0.057 0.000 0.955 72 D HN 0.397 nan 8.370 nan 0.000 0.465 73 T N 0.547 115.027 114.554 -0.123 0.000 2.701 73 T HA -0.075 4.273 4.350 -0.003 0.000 0.263 73 T C 2.302 176.807 174.700 -0.325 0.000 1.040 73 T CA 0.761 62.762 62.100 -0.165 0.000 1.147 73 T CB -0.322 68.463 68.868 -0.139 0.000 0.865 73 T HN -0.042 nan 8.240 nan 0.000 0.426 74 V N 1.722 121.306 119.914 -0.550 0.000 2.261 74 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 74 V C 2.433 178.005 176.094 -0.870 0.000 1.047 74 V CA 1.661 63.527 62.300 -0.724 0.000 1.015 74 V CB -0.515 30.735 31.823 -0.954 0.000 0.642 74 V HN 0.479 nan 8.190 nan 0.000 0.446 75 K N 0.314 120.229 120.400 -0.808 0.000 2.097 75 K HA -0.081 4.237 4.320 -0.003 0.000 0.206 75 K C 2.260 178.613 176.600 -0.413 0.000 1.049 75 K CA 1.370 57.146 56.287 -0.852 0.000 0.933 75 K CB -0.636 31.583 32.500 -0.467 0.000 0.717 75 K HN 0.552 nan 8.250 nan 0.000 0.442 76 G N 1.468 110.139 108.800 -0.215 0.000 2.422 76 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.218 76 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.218 76 G C 1.505 176.414 174.900 0.016 0.000 1.146 76 G CA 1.140 46.237 45.100 -0.004 0.000 0.769 76 G HN 0.419 nan 8.290 nan 0.000 0.547 77 S N -0.127 115.508 115.700 -0.109 0.000 2.603 77 S HA 0.007 4.475 4.470 -0.003 0.000 0.229 77 S C 1.038 175.674 174.600 0.060 0.000 0.972 77 S CA 1.027 59.220 58.200 -0.012 0.000 0.935 77 S CB -0.087 63.069 63.200 -0.074 0.000 0.769 77 S HN 0.301 nan 8.310 nan 0.000 0.536 78 D N 0.393 120.773 120.400 -0.034 0.000 2.772 78 D HA -0.197 4.441 4.640 -0.003 0.000 0.233 78 D C -0.368 176.106 176.300 0.290 0.000 1.143 78 D CA 1.036 55.110 54.000 0.124 0.000 0.700 78 D CB -1.960 38.944 40.800 0.173 0.000 1.076 78 D HN 0.698 nan 8.370 nan 0.000 0.430 79 W N -2.712 118.579 121.300 -0.015 0.000 3.834 79 W HA -0.267 4.391 4.660 -0.003 0.000 0.320 79 W C 1.448 178.005 176.519 0.063 0.000 1.201 79 W CA 0.722 58.060 57.345 -0.012 0.000 0.701 79 W CB -1.974 27.451 29.460 -0.059 0.000 2.264 79 W HN 0.415 nan 8.180 nan 0.000 1.413 80 G N -0.232 108.721 108.800 0.255 0.000 3.042 80 G HA2 0.177 4.135 3.960 -0.003 0.000 0.212 80 G HA3 0.177 4.135 3.960 -0.003 0.000 0.212 80 G C 0.644 175.672 174.900 0.213 0.000 1.166 80 G CA 0.681 45.992 45.100 0.352 0.000 0.767 80 G HN 0.359 nan 8.290 nan 0.000 0.546 81 C N -0.202 119.150 119.300 0.087 0.000 2.422 81 C HA 0.591 5.049 4.460 -0.003 0.000 0.364 81 C C -0.356 174.638 174.990 0.006 0.000 1.251 81 C CA -1.499 57.524 59.018 0.008 0.000 2.441 81 C CB 1.526 29.213 27.740 -0.088 0.000 2.393 81 C HN 0.202 nan 8.230 nan 0.000 0.606 82 D N 1.900 122.281 120.400 -0.032 0.000 2.365 82 D HA 0.142 4.780 4.640 -0.003 0.000 0.237 82 D C 0.932 177.203 176.300 -0.048 0.000 1.190 82 D CA 0.334 54.319 54.000 -0.025 0.000 0.867 82 D CB 1.177 41.945 40.800 -0.053 0.000 1.050 82 D HN 0.676 nan 8.370 nan 0.000 0.491 83 Q N 1.526 121.338 119.800 0.020 0.000 2.226 83 Q HA -0.163 4.175 4.340 -0.003 0.000 0.204 83 Q C 1.423 177.460 176.000 0.062 0.000 0.975 83 Q CA 1.094 56.965 55.803 0.113 0.000 0.866 83 Q CB 0.277 29.151 28.738 0.226 0.000 0.915 83 Q HN 0.360 nan 8.270 nan 0.000 0.440 84 K N -0.128 120.251 120.400 -0.035 0.000 2.097 84 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 84 K C 2.051 178.531 176.600 -0.201 0.000 1.050 84 K CA 1.156 57.378 56.287 -0.107 0.000 0.938 84 K CB 0.009 32.473 32.500 -0.059 0.000 0.718 84 K HN 0.017 nan 8.250 nan 0.000 0.442 85 V N 1.501 121.269 119.914 -0.243 0.000 2.358 85 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 85 V C 2.355 178.181 176.094 -0.447 0.000 1.047 85 V CA 1.996 63.997 62.300 -0.497 0.000 1.035 85 V CB -0.643 30.735 31.823 -0.741 0.000 0.658 85 V HN 0.346 nan 8.190 nan 0.000 0.452 86 A N -0.403 122.271 122.820 -0.243 0.000 1.978 86 A HA -0.215 4.103 4.320 -0.003 0.000 0.220 86 A C 2.366 179.945 177.584 -0.007 0.000 1.170 86 A CA 1.511 53.510 52.037 -0.063 0.000 0.636 86 A CB -0.446 18.582 19.000 0.046 0.000 0.810 86 A HN 0.368 nan 8.150 nan 0.000 0.448 87 R N -0.864 119.480 120.500 -0.259 0.000 2.075 87 R HA 0.006 4.344 4.340 -0.003 0.000 0.232 87 R C 2.162 178.075 176.300 -0.646 0.000 1.126 87 R CA 1.587 57.254 56.100 -0.723 0.000 0.963 87 R CB -0.677 28.768 30.300 -1.425 0.000 0.858 87 R HN 0.672 nan 8.270 nan 0.000 0.435 88 M N -0.578 118.769 119.600 -0.421 0.000 2.108 88 M HA -0.192 4.286 4.480 -0.003 0.000 0.261 88 M C 2.070 178.393 176.300 0.039 0.000 1.066 88 M CA 1.640 56.931 55.300 -0.015 0.000 1.107 88 M CB -0.513 32.158 32.600 0.118 0.000 1.356 88 M HN 0.024 nan 8.290 nan 0.000 0.406 89 F N 1.452 121.312 119.950 -0.149 0.000 2.051 89 F HA -0.193 4.332 4.527 -0.004 0.000 0.296 89 F C 2.296 178.056 175.800 -0.066 0.000 1.122 89 F CA 1.938 59.906 58.000 -0.054 0.000 1.201 89 F CB -0.840 38.086 39.000 -0.123 0.000 0.978 89 F HN 0.006 nan 8.300 nan 0.000 0.472 90 V N -0.436 119.164 119.914 -0.523 0.000 2.469 90 V HA -0.283 3.835 4.120 -0.003 0.000 0.251 90 V C 2.146 178.062 176.094 -0.296 0.000 1.064 90 V CA 2.425 64.375 62.300 -0.584 0.000 1.066 90 V CB -1.373 30.279 31.823 -0.285 0.000 0.667 90 V HN 0.655 nan 8.190 nan 0.000 0.461 91 N N 0.335 118.929 118.700 -0.177 0.000 2.409 91 N HA -0.096 4.642 4.740 -0.003 0.000 0.179 91 N C 1.583 177.060 175.510 -0.055 0.000 1.032 91 N CA 1.647 54.671 53.050 -0.043 0.000 0.898 91 N CB 0.149 38.692 38.487 0.094 0.000 0.971 91 N HN 0.646 nan 8.380 nan 0.000 0.441 92 T N -0.266 114.214 114.554 -0.123 0.000 3.037 92 T HA 0.227 4.575 4.350 -0.003 0.000 0.252 92 T C 1.897 176.480 174.700 -0.195 0.000 1.073 92 T CA 0.378 62.396 62.100 -0.137 0.000 1.091 92 T CB 0.168 68.962 68.868 -0.124 0.000 0.935 92 T HN 0.249 nan 8.240 nan 0.000 0.488 93 A N 2.640 125.275 122.820 -0.308 0.000 1.917 93 A HA -0.043 4.275 4.320 -0.003 0.000 0.219 93 A C -0.022 177.468 177.584 -0.156 0.000 1.182 93 A CA 1.438 53.314 52.037 -0.268 0.000 0.633 93 A CB -1.583 17.166 19.000 -0.418 0.000 0.819 93 A HN 0.350 nan 8.150 nan 0.000 0.448 94 P HA -0.191 nan 4.420 nan 0.000 0.216 94 P C 1.105 178.337 177.300 -0.113 0.000 1.150 94 P CA 1.814 64.846 63.100 -0.114 0.000 0.837 94 P CB -0.115 31.541 31.700 -0.075 0.000 0.786 95 K N -0.760 119.582 120.400 -0.098 0.000 2.288 95 K HA 0.115 4.433 4.320 -0.003 0.000 0.201 95 K C 2.050 178.576 176.600 -0.123 0.000 1.048 95 K CA 1.215 57.451 56.287 -0.086 0.000 0.956 95 K CB -0.783 31.696 32.500 -0.035 0.000 0.746 95 K HN -0.025 nan 8.250 nan 0.000 0.461 96 A N 2.404 125.144 122.820 -0.133 0.000 1.873 96 A HA -0.075 4.243 4.320 -0.003 0.000 0.215 96 A C 2.214 179.752 177.584 -0.077 0.000 1.186 96 A CA 0.968 52.934 52.037 -0.117 0.000 0.616 96 A CB -0.393 18.573 19.000 -0.057 0.000 0.823 96 A HN 0.156 nan 8.150 nan 0.000 0.442 97 I N -0.135 120.376 120.570 -0.099 0.000 2.163 97 I HA -0.242 3.926 4.170 -0.003 0.000 0.243 97 I C 2.599 178.653 176.117 -0.106 0.000 1.085 97 I CA 1.705 62.903 61.300 -0.169 0.000 1.347 97 I CB -1.261 36.475 38.000 -0.439 0.000 1.044 97 I HN 0.359 nan 8.210 nan 0.000 0.408 98 R N 0.311 120.730 120.500 -0.135 0.000 2.092 98 R HA -0.184 4.154 4.340 -0.003 0.000 0.231 98 R C 2.212 178.451 176.300 -0.102 0.000 1.119 98 R CA 1.291 57.335 56.100 -0.094 0.000 0.970 98 R CB -0.254 29.994 30.300 -0.087 0.000 0.864 98 R HN 0.449 nan 8.270 nan 0.000 0.440 99 E N 0.987 121.067 120.200 -0.200 0.000 2.072 99 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 99 E C 1.868 178.116 176.600 -0.587 0.000 0.985 99 E CA 0.838 56.973 56.400 -0.442 0.000 0.801 99 E CB 0.039 29.394 29.700 -0.576 0.000 0.750 99 E HN 0.256 nan 8.360 nan 0.000 0.452 100 L N 0.407 121.459 121.223 -0.285 0.000 2.083 100 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 100 L C 2.639 179.627 176.870 0.197 0.000 1.083 100 L CA 0.985 55.823 54.840 -0.003 0.000 0.752 100 L CB -0.471 41.750 42.059 0.270 0.000 0.899 100 L HN 0.239 nan 8.230 nan 0.000 0.433 101 A N 0.064 123.072 122.820 0.313 0.000 1.902 101 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 101 A C 2.505 180.196 177.584 0.177 0.000 1.181 101 A CA 1.644 53.881 52.037 0.334 0.000 0.623 101 A CB -0.605 18.569 19.000 0.290 0.000 0.818 101 A HN 0.396 nan 8.150 nan 0.000 0.443 102 A N -1.892 120.985 122.820 0.095 0.000 2.015 102 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 102 A C 1.608 179.370 177.584 0.297 0.000 1.163 102 A CA 1.064 53.179 52.037 0.130 0.000 0.646 102 A CB -0.630 18.409 19.000 0.064 0.000 0.806 102 A HN 0.717 nan 8.150 nan 0.000 0.448 103 W N -0.845 120.498 121.300 0.071 0.000 3.292 103 W HA 0.377 5.036 4.660 -0.001 0.000 0.263 103 W C 1.552 178.082 176.519 0.018 0.000 1.318 103 W CA 0.177 57.547 57.345 0.043 0.000 1.663 103 W CB -0.910 28.576 29.460 0.043 0.000 1.114 103 W HN 0.576 nan 8.180 nan 0.000 0.706 104 G N -0.590 108.341 108.800 0.218 0.000 2.176 104 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.232 104 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.232 104 G C 0.074 174.981 174.900 0.011 0.000 0.986 104 G CA -0.095 45.067 45.100 0.103 0.000 0.643 104 G HN -0.028 nan 8.290 nan 0.000 0.522 105 V N 3.118 123.008 119.914 -0.041 0.000 2.509 105 V HA 0.245 4.363 4.120 -0.003 0.000 0.297 105 V C -0.711 175.149 176.094 -0.390 0.000 1.014 105 V CA 0.126 62.234 62.300 -0.319 0.000 1.127 105 V CB 0.889 32.353 31.823 -0.598 0.000 0.925 105 V HN 0.315 nan 8.190 nan 0.000 0.480 106 P HA 0.025 nan 4.420 nan 0.000 0.226 106 P C -0.314 176.878 177.300 -0.180 0.000 1.783 106 P CA -0.398 62.595 63.100 -0.179 0.000 0.980 106 P CB -0.232 31.397 31.700 -0.118 0.000 1.967 107 W N 0.881 122.142 121.300 -0.065 0.000 2.257 107 W HA 0.022 4.680 4.660 -0.003 0.000 0.337 107 W C 1.074 177.489 176.519 -0.174 0.000 1.321 107 W CA 0.018 57.285 57.345 -0.129 0.000 1.267 107 W CB -0.167 29.230 29.460 -0.106 0.000 1.187 107 W HN 0.059 nan 8.180 nan 0.000 0.565 108 T N 5.581 120.094 114.554 -0.069 0.000 2.928 108 T HA 0.127 4.475 4.350 -0.003 0.000 0.305 108 T C 0.479 175.154 174.700 -0.041 0.000 1.035 108 T CA -0.396 61.608 62.100 -0.159 0.000 1.145 108 T CB 0.174 68.745 68.868 -0.495 0.000 0.963 108 T HN 0.104 nan 8.240 nan 0.000 0.545 109 R N 2.137 122.648 120.500 0.019 0.000 2.720 109 R HA 0.521 4.859 4.340 -0.003 0.000 0.272 109 R C 0.016 176.326 176.300 0.016 0.000 0.991 109 R CA -0.938 55.163 56.100 0.002 0.000 1.010 109 R CB 1.185 31.459 30.300 -0.044 0.000 1.141 109 R HN 0.564 nan 8.270 nan 0.000 0.494 110 I N 3.173 123.636 120.570 -0.178 0.000 2.474 110 I HA 0.097 4.265 4.170 -0.003 0.000 0.287 110 I C 0.896 176.844 176.117 -0.281 0.000 1.048 110 I CA -0.093 60.995 61.300 -0.353 0.000 1.383 110 I CB 0.468 38.136 38.000 -0.552 0.000 1.412 110 I HN 0.434 nan 8.210 nan 0.000 0.531 111 H N 5.560 124.532 119.070 -0.163 0.000 2.572 111 H HA 0.441 4.995 4.556 -0.003 0.000 0.359 111 H C -1.044 174.334 175.328 0.085 0.000 1.134 111 H CA -1.162 54.843 56.048 -0.072 0.000 1.187 111 H CB 1.463 31.245 29.762 0.034 0.000 1.597 111 H HN 0.486 nan 8.280 nan 0.000 0.524 112 K N 1.471 122.088 120.400 0.361 0.000 2.414 112 K HA 0.366 4.684 4.320 -0.003 0.000 0.272 112 K C 0.110 176.775 176.600 0.109 0.000 0.993 112 K CA 1.178 57.530 56.287 0.109 0.000 0.964 112 K CB 0.277 32.827 32.500 0.083 0.000 0.925 112 K HN 1.027 nan 8.250 nan 0.000 0.487 113 G N 2.331 111.126 108.800 -0.007 0.000 2.347 113 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.341 113 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.341 113 G C -1.672 173.218 174.900 -0.018 0.000 1.287 113 G CA -0.880 44.239 45.100 0.032 0.000 0.984 113 G HN 0.596 nan 8.290 nan 0.000 0.526 114 D N 0.079 120.495 120.400 0.026 0.000 2.294 114 D HA 0.672 5.310 4.640 -0.003 0.000 0.250 114 D C 0.552 176.879 176.300 0.045 0.000 1.058 114 D CA -0.053 53.956 54.000 0.016 0.000 0.950 114 D CB 1.855 42.668 40.800 0.023 0.000 1.158 114 D HN 0.663 nan 8.370 nan 0.000 0.453 115 R N 0.878 121.401 120.500 0.038 0.000 2.584 115 R HA 0.222 4.560 4.340 -0.003 0.000 0.276 115 R C -1.050 175.288 176.300 0.064 0.000 1.046 115 R CA -0.715 55.426 56.100 0.069 0.000 0.906 115 R CB 1.128 31.472 30.300 0.073 0.000 1.215 115 R HN 0.247 nan 8.270 nan 0.000 0.449 116 M N 3.497 123.141 119.600 0.073 0.000 2.341 116 M HA 0.278 4.756 4.480 -0.003 0.000 0.336 116 M C -0.245 176.102 176.300 0.078 0.000 1.489 116 M CA 0.129 55.466 55.300 0.061 0.000 1.278 116 M CB 0.178 32.811 32.600 0.054 0.000 1.657 116 M HN 0.641 nan 8.290 nan 0.000 0.455 117 A N 4.949 127.819 122.820 0.083 0.000 2.380 117 A HA 0.860 5.178 4.320 -0.003 0.000 0.315 117 A C -0.464 177.191 177.584 0.118 0.000 1.101 117 A CA -0.752 51.364 52.037 0.131 0.000 0.771 117 A CB 1.438 20.553 19.000 0.191 0.000 1.287 117 A HN 0.626 nan 8.150 nan 0.000 0.436 118 I N 2.751 123.406 120.570 0.140 0.000 2.307 118 I HA 0.246 4.414 4.170 -0.003 0.000 0.289 118 I C 0.461 176.689 176.117 0.185 0.000 1.021 118 I CA 0.208 61.569 61.300 0.100 0.000 1.224 118 I CB 0.746 38.766 38.000 0.034 0.000 1.376 118 I HN 0.646 nan 8.210 nan 0.000 0.470 119 I N 4.823 125.489 120.570 0.160 0.000 3.645 119 I HA 0.031 4.199 4.170 -0.003 0.000 0.300 119 I C 0.445 176.641 176.117 0.132 0.000 1.260 119 I CA 0.142 61.568 61.300 0.211 0.000 1.365 119 I CB 0.034 38.111 38.000 0.130 0.000 1.077 119 I HN 0.583 nan 8.210 nan 0.000 0.439 120 N N 1.346 120.089 118.700 0.071 0.000 2.725 120 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 120 N C 0.419 175.949 175.510 0.035 0.000 1.103 120 N CA 0.982 54.053 53.050 0.035 0.000 0.707 120 N CB -0.901 37.598 38.487 0.021 0.000 1.043 120 N HN 0.606 nan 8.380 nan 0.000 0.553 121 A N -0.975 121.868 122.820 0.039 0.000 2.642 121 A HA 0.182 4.500 4.320 -0.003 0.000 0.164 121 A C 0.297 177.895 177.584 0.024 0.000 1.594 121 A CA 0.163 52.219 52.037 0.032 0.000 1.137 121 A CB 0.740 19.765 19.000 0.043 0.000 1.353 121 A HN 0.152 nan 8.150 nan 0.000 0.450 122 Q N 0.604 120.420 119.800 0.027 0.000 4.272 122 Q HA 0.035 4.373 4.340 -0.003 0.000 0.119 122 Q C -1.120 174.894 176.000 0.023 0.000 0.803 122 Q CA -0.127 55.687 55.803 0.018 0.000 0.844 122 Q CB 0.253 28.997 28.738 0.010 0.000 1.526 122 Q HN 0.598 nan 8.270 nan 0.000 0.459 123 K N -0.250 120.164 120.400 0.024 0.000 2.024 123 K HA 0.059 4.377 4.320 -0.003 0.000 0.210 123 K C 0.224 176.835 176.600 0.018 0.000 1.181 123 K CA 0.453 56.756 56.287 0.027 0.000 1.234 123 K CB 0.243 32.749 32.500 0.010 0.000 1.179 123 K HN 0.145 nan 8.250 nan 0.000 0.230 124 T N 0.625 115.190 114.554 0.019 0.000 3.030 124 T HA 0.234 4.582 4.350 -0.003 0.000 0.274 124 T C -0.333 174.375 174.700 0.013 0.000 1.187 124 T CA -0.276 61.830 62.100 0.009 0.000 0.949 124 T CB 0.949 69.816 68.868 -0.001 0.000 2.268 124 T HN 0.449 nan 8.240 nan 0.000 0.554 125 T N 1.478 116.034 114.554 0.003 0.000 2.855 125 T HA 0.671 5.019 4.350 -0.003 0.000 0.281 125 T C -0.638 174.053 174.700 -0.016 0.000 1.007 125 T CA -0.396 61.706 62.100 0.004 0.000 1.009 125 T CB 0.690 69.560 68.868 0.005 0.000 0.983 125 T HN 0.414 nan 8.240 nan 0.000 0.455 126 I N 2.098 122.658 120.570 -0.016 0.000 2.441 126 I HA 0.402 4.570 4.170 -0.003 0.000 0.295 126 I C 0.070 176.159 176.117 -0.047 0.000 0.994 126 I CA -0.702 60.568 61.300 -0.050 0.000 1.144 126 I CB 2.054 40.017 38.000 -0.062 0.000 1.314 126 I HN 0.489 nan 8.210 nan 0.000 0.445 127 T N 4.720 119.233 114.554 -0.068 0.000 2.807 127 T HA 0.324 4.672 4.350 -0.003 0.000 0.279 127 T C -0.546 174.083 174.700 -0.119 0.000 0.993 127 T CA -0.692 61.363 62.100 -0.076 0.000 0.970 127 T CB 1.310 70.142 68.868 -0.059 0.000 0.950 127 T HN 0.362 nan 8.240 nan 0.000 0.441 128 E N 2.891 123.001 120.200 -0.149 0.000 2.113 128 E HA 0.338 4.686 4.350 -0.003 0.000 0.273 128 E C -0.262 176.184 176.600 -0.256 0.000 0.924 128 E CA -0.664 55.603 56.400 -0.221 0.000 0.764 128 E CB 1.633 31.182 29.700 -0.252 0.000 1.104 128 E HN 0.529 nan 8.360 nan 0.000 0.406 129 E N 1.331 121.286 120.200 -0.408 0.000 2.409 129 E HA -0.042 4.306 4.350 -0.003 0.000 0.257 129 E C 0.833 177.148 176.600 -0.475 0.000 1.150 129 E CA -0.030 56.071 56.400 -0.498 0.000 0.942 129 E CB 0.513 29.687 29.700 -0.878 0.000 0.979 129 E HN 0.409 nan 8.360 nan 0.000 0.447 130 D N 0.650 120.889 120.400 -0.269 0.000 2.182 130 D HA -0.243 4.395 4.640 -0.003 0.000 0.201 130 D C 1.424 177.687 176.300 -0.063 0.000 0.986 130 D CA 1.150 55.084 54.000 -0.110 0.000 0.847 130 D CB -0.610 40.177 40.800 -0.021 0.000 0.942 130 D HN 0.535 nan 8.370 nan 0.000 0.467 131 F N -0.001 119.959 119.950 0.017 0.000 2.699 131 F HA 0.293 4.818 4.527 -0.004 0.000 0.298 131 F C 1.854 177.662 175.800 0.014 0.000 1.154 131 F CA -0.077 57.932 58.000 0.015 0.000 1.457 131 F CB -0.380 38.621 39.000 0.000 0.000 1.106 131 F HN -0.186 nan 8.300 nan 0.000 0.585 132 R N -0.683 119.653 120.500 -0.273 0.000 2.265 132 R HA 0.014 4.352 4.340 -0.003 0.000 0.194 132 R C 0.661 176.905 176.300 -0.094 0.000 0.931 132 R CA -0.033 55.965 56.100 -0.170 0.000 1.032 132 R CB -0.466 29.631 30.300 -0.337 0.000 0.980 132 R HN 0.315 nan 8.270 nan 0.000 0.497 133 H N 0.648 119.637 119.070 -0.134 0.000 3.094 133 H HA -0.071 4.483 4.556 -0.003 0.000 0.320 133 H C 1.014 176.324 175.328 -0.030 0.000 1.000 133 H CA 1.962 57.967 56.048 -0.073 0.000 1.413 133 H CB 0.593 30.332 29.762 -0.037 0.000 1.405 133 H HN 0.515 nan 8.280 nan 0.000 0.586 134 G N 4.260 112.804 108.800 -0.427 0.000 2.179 134 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.260 134 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.260 134 G C 0.345 175.190 174.900 -0.092 0.000 0.977 134 G CA 0.360 45.341 45.100 -0.197 0.000 0.641 134 G HN 0.562 nan 8.290 nan 0.000 0.533 135 L N 0.573 121.733 121.223 -0.104 0.000 2.454 135 L HA 0.553 4.891 4.340 -0.003 0.000 0.256 135 L C 1.350 178.163 176.870 -0.096 0.000 1.136 135 L CA -1.224 53.570 54.840 -0.076 0.000 0.804 135 L CB 0.820 42.840 42.059 -0.064 0.000 1.181 135 L HN 0.041 nan 8.230 nan 0.000 0.469 136 I N 1.283 121.800 120.570 -0.088 0.000 2.668 136 I HA -0.040 4.128 4.170 -0.003 0.000 0.285 136 I C 0.555 176.635 176.117 -0.062 0.000 1.168 136 I CA 0.164 61.406 61.300 -0.097 0.000 1.424 136 I CB -0.009 37.850 38.000 -0.235 0.000 1.377 136 I HN 0.453 nan 8.210 nan 0.000 0.560 137 H N 4.935 123.946 119.070 -0.098 0.000 2.534 137 H HA 0.493 5.047 4.556 -0.003 0.000 0.364 137 H C -0.481 174.880 175.328 0.055 0.000 1.328 137 H CA -0.302 55.733 56.048 -0.022 0.000 1.415 137 H CB 1.440 31.198 29.762 -0.008 0.000 1.573 137 H HN 0.544 nan 8.280 nan 0.000 0.601 138 S N -0.027 116.029 115.700 0.593 0.000 2.550 138 S HA 0.537 5.005 4.470 -0.003 0.000 0.270 138 S C -0.861 173.977 174.600 0.396 0.000 1.145 138 S CA -0.996 57.459 58.200 0.426 0.000 0.852 138 S CB 2.501 65.880 63.200 0.298 0.000 1.119 138 S HN 0.735 nan 8.310 nan 0.000 0.465 139 R N 0.070 120.685 120.500 0.191 0.000 2.888 139 R HA 0.661 4.999 4.340 -0.003 0.000 0.264 139 R C -1.686 174.383 176.300 -0.384 0.000 1.045 139 R CA -0.902 55.130 56.100 -0.113 0.000 0.962 139 R CB 0.613 30.632 30.300 -0.467 0.000 1.210 139 R HN 0.462 nan 8.270 nan 0.000 0.479 140 D N 0.670 120.414 120.400 -1.095 0.000 2.358 140 D HA 0.250 4.888 4.640 -0.003 0.000 0.258 140 D C -1.488 174.543 176.300 -0.448 0.000 1.223 140 D CA 0.430 53.632 54.000 -1.330 0.000 0.886 140 D CB 0.178 39.888 40.800 -1.816 0.000 1.120 140 D HN 0.410 nan 8.370 nan 0.000 0.482 141 F N 2.105 121.794 119.950 -0.435 0.000 2.669 141 F HA 0.444 4.969 4.527 -0.003 0.000 0.315 141 F C 0.648 176.342 175.800 -0.177 0.000 1.109 141 F CA 0.188 58.027 58.000 -0.269 0.000 1.028 141 F CB 1.387 40.255 39.000 -0.220 0.000 1.287 141 F HN 0.455 nan 8.300 nan 0.000 0.452 142 G N 2.293 110.532 108.800 -0.934 0.000 2.176 142 G HA2 0.136 4.094 3.960 -0.003 0.000 0.253 142 G HA3 0.136 4.094 3.960 -0.003 0.000 0.253 142 G C 1.258 175.948 174.900 -0.350 0.000 0.979 142 G CA 0.818 45.539 45.100 -0.632 0.000 0.641 142 G HN 2.392 nan 8.290 nan 0.000 0.530 143 G N -1.074 107.550 108.800 -0.293 0.000 2.153 143 G HA2 0.067 4.025 3.960 -0.003 0.000 0.252 143 G HA3 0.067 4.025 3.960 -0.003 0.000 0.252 143 G C 0.722 175.571 174.900 -0.084 0.000 0.994 143 G CA 1.595 46.589 45.100 -0.177 0.000 0.698 143 G HN 2.476 nan 8.290 nan 0.000 0.521 144 T N -2.272 112.248 114.554 -0.057 0.000 2.897 144 T HA 0.560 4.908 4.350 -0.003 0.000 0.294 144 T C 1.300 176.061 174.700 0.100 0.000 1.004 144 T CA 0.349 62.460 62.100 0.017 0.000 1.106 144 T CB 2.185 71.066 68.868 0.022 0.000 0.949 144 T HN 0.320 nan 8.240 nan 0.000 0.520 145 K N 1.258 121.720 120.400 0.104 0.000 2.063 145 K HA -0.106 4.212 4.320 -0.003 0.000 0.208 145 K C 0.746 177.467 176.600 0.201 0.000 1.048 145 K CA 1.144 57.514 56.287 0.139 0.000 0.928 145 K CB -0.020 32.531 32.500 0.086 0.000 0.713 145 K HN 0.464 nan 8.250 nan 0.000 0.442 146 K N 0.699 121.196 120.400 0.161 0.000 2.258 146 K HA 0.028 4.346 4.320 -0.003 0.000 0.284 146 K C -1.436 175.346 176.600 0.304 0.000 1.051 146 K CA -0.326 56.059 56.287 0.162 0.000 0.923 146 K CB 0.425 32.973 32.500 0.079 0.000 1.046 146 K HN 0.042 nan 8.250 nan 0.000 0.474 147 W N 5.480 126.784 121.300 0.006 0.000 2.546 147 W HA 0.196 4.854 4.660 -0.004 0.000 0.323 147 W C 0.779 177.306 176.519 0.014 0.000 1.272 147 W CA -0.458 56.898 57.345 0.020 0.000 1.404 147 W CB 0.028 29.510 29.460 0.038 0.000 1.411 147 W HN 0.626 nan 8.180 nan 0.000 0.480 148 R N 0.122 120.724 120.500 0.170 0.000 2.600 148 R HA 0.233 4.571 4.340 -0.003 0.000 0.392 148 R C -0.089 176.237 176.300 0.044 0.000 1.032 148 R CA -0.315 55.821 56.100 0.060 0.000 1.139 148 R CB -0.165 30.090 30.300 -0.074 0.000 1.400 148 R HN -0.002 nan 8.270 nan 0.000 0.566 149 T N 1.806 116.422 114.554 0.103 0.000 2.723 149 T HA 0.248 4.596 4.350 -0.003 0.000 0.297 149 T C -0.081 174.723 174.700 0.174 0.000 0.925 149 T CA -0.173 61.995 62.100 0.113 0.000 1.030 149 T CB 0.401 69.346 68.868 0.129 0.000 0.905 149 T HN 0.257 nan 8.240 nan 0.000 0.502 150 C N 4.711 124.084 119.300 0.121 0.000 2.459 150 C HA 0.736 5.194 4.460 -0.003 0.000 0.374 150 C C -0.171 175.081 174.990 0.437 0.000 1.241 150 C CA -0.863 58.233 59.018 0.129 0.000 2.352 150 C CB -0.951 26.562 27.740 -0.378 0.000 2.490 150 C HN 0.925 nan 8.230 nan 0.000 0.583 151 Y N -1.238 119.261 120.300 0.332 0.000 2.624 151 Y HA 0.621 5.170 4.550 -0.003 0.000 0.334 151 Y C -0.299 175.776 175.900 0.293 0.000 1.155 151 Y CA -1.386 56.892 58.100 0.295 0.000 1.046 151 Y CB 0.587 39.072 38.460 0.042 0.000 1.316 151 Y HN 0.575 nan 8.280 nan 0.000 0.457 152 T N 0.525 115.132 114.554 0.089 0.000 3.254 152 T HA 0.693 5.041 4.350 -0.003 0.000 0.385 152 T C 0.611 175.332 174.700 0.035 0.000 1.528 152 T CA 0.009 62.063 62.100 -0.077 0.000 1.212 152 T CB -0.005 68.719 68.868 -0.239 0.000 1.145 152 T HN 2.134 nan 8.240 nan 0.000 0.631 153 A N 3.797 126.692 122.820 0.126 0.000 5.391 153 A HA -0.257 4.061 4.320 -0.003 0.000 0.315 153 A C 1.198 178.888 177.584 0.176 0.000 1.874 153 A CA 1.368 53.524 52.037 0.198 0.000 0.714 153 A CB -1.766 17.269 19.000 0.059 0.000 1.335 153 A HN 1.046 nan 8.150 nan 0.000 0.382 154 D N 0.062 120.490 120.400 0.047 0.000 2.463 154 D HA 0.539 5.177 4.640 -0.003 0.000 0.224 154 D C 0.166 176.444 176.300 -0.037 0.000 1.174 154 D CA 1.009 55.004 54.000 -0.008 0.000 0.829 154 D CB -0.181 40.600 40.800 -0.032 0.000 0.993 154 D HN 1.637 nan 8.370 nan 0.000 0.497 155 A N -0.091 122.711 122.820 -0.029 0.000 3.234 155 A HA 0.351 4.669 4.320 -0.003 0.000 0.247 155 A C 1.171 178.743 177.584 -0.019 0.000 0.938 155 A CA -0.492 51.517 52.037 -0.046 0.000 1.039 155 A CB -0.040 18.891 19.000 -0.114 0.000 1.197 155 A HN 0.029 nan 8.150 nan 0.000 0.498 156 T N -0.096 114.448 114.554 -0.018 0.000 2.652 156 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 156 T C 2.178 176.850 174.700 -0.045 0.000 1.039 156 T CA 2.297 64.374 62.100 -0.038 0.000 1.153 156 T CB -0.251 68.647 68.868 0.051 0.000 0.863 156 T HN 0.714 nan 8.240 nan 0.000 0.428 157 G N 0.570 109.365 108.800 -0.010 0.000 2.440 157 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.218 157 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.218 157 G C 1.269 176.174 174.900 0.008 0.000 1.154 157 G CA 1.546 46.646 45.100 0.000 0.000 0.767 157 G HN 0.679 nan 8.290 nan 0.000 0.552 158 H N 1.161 120.178 119.070 -0.088 0.000 2.290 158 H HA -0.150 4.404 4.556 -0.003 0.000 0.298 158 H C 2.837 178.073 175.328 -0.153 0.000 1.087 158 H CA 3.085 59.058 56.048 -0.126 0.000 1.291 158 H CB -0.503 29.119 29.762 -0.233 0.000 1.369 158 H HN 0.352 nan 8.280 nan 0.000 0.492 159 T N -1.819 112.586 114.554 -0.248 0.000 2.867 159 T HA -0.164 4.184 4.350 -0.003 0.000 0.268 159 T C 2.184 176.766 174.700 -0.197 0.000 1.057 159 T CA 1.574 63.497 62.100 -0.296 0.000 1.136 159 T CB -0.341 68.380 68.868 -0.244 0.000 0.874 159 T HN 0.344 nan 8.240 nan 0.000 0.466 160 M N 0.191 119.694 119.600 -0.160 0.000 2.099 160 M HA 0.107 4.585 4.480 -0.003 0.000 0.262 160 M C 2.314 178.634 176.300 0.033 0.000 1.067 160 M CA 1.336 56.597 55.300 -0.066 0.000 1.124 160 M CB -0.507 32.083 32.600 -0.017 0.000 1.353 160 M HN 0.244 nan 8.290 nan 0.000 0.410 161 L N -0.069 121.178 121.223 0.041 0.000 2.012 161 L HA -0.164 4.174 4.340 -0.003 0.000 0.210 161 L C 2.053 178.978 176.870 0.091 0.000 1.073 161 L CA 1.974 56.861 54.840 0.078 0.000 0.748 161 L CB -0.753 41.365 42.059 0.098 0.000 0.891 161 L HN 0.094 nan 8.230 nan 0.000 0.431 162 F N -0.059 119.769 119.950 -0.204 0.000 2.161 162 F HA -0.181 4.344 4.527 -0.003 0.000 0.300 162 F C 2.495 178.224 175.800 -0.118 0.000 1.089 162 F CA 1.201 59.083 58.000 -0.196 0.000 1.282 162 F CB -1.299 37.512 39.000 -0.315 0.000 1.010 162 F HN 0.217 nan 8.300 nan 0.000 0.485 163 A N -0.280 122.601 122.820 0.102 0.000 1.877 163 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 163 A C 2.373 179.985 177.584 0.048 0.000 1.186 163 A CA 1.974 54.064 52.037 0.089 0.000 0.620 163 A CB -1.207 17.894 19.000 0.169 0.000 0.822 163 A HN 0.158 nan 8.150 nan 0.000 0.443 164 V N -0.124 119.856 119.914 0.111 0.000 2.427 164 V HA -0.198 3.920 4.120 -0.003 0.000 0.248 164 V C 2.994 179.053 176.094 -0.059 0.000 1.051 164 V CA 1.784 64.132 62.300 0.081 0.000 1.048 164 V CB -1.265 30.661 31.823 0.171 0.000 0.666 164 V HN 0.604 nan 8.190 nan 0.000 0.456 165 A N 0.538 123.312 122.820 -0.077 0.000 1.898 165 A HA -0.196 4.122 4.320 -0.003 0.000 0.216 165 A C 2.074 179.561 177.584 -0.161 0.000 1.181 165 A CA 1.882 53.837 52.037 -0.136 0.000 0.620 165 A CB -0.613 18.259 19.000 -0.215 0.000 0.819 165 A HN 0.567 nan 8.150 nan 0.000 0.442 166 N N 0.075 118.677 118.700 -0.163 0.000 2.244 166 N HA -0.108 4.630 4.740 -0.003 0.000 0.183 166 N C 1.528 176.913 175.510 -0.209 0.000 1.016 166 N CA 1.156 54.109 53.050 -0.162 0.000 0.866 166 N CB -0.288 38.128 38.487 -0.119 0.000 0.980 166 N HN 0.439 nan 8.380 nan 0.000 0.430 167 E N 0.440 120.460 120.200 -0.300 0.000 2.106 167 E HA -0.061 4.287 4.350 -0.003 0.000 0.192 167 E C 2.084 178.519 176.600 -0.275 0.000 0.984 167 E CA 0.374 56.512 56.400 -0.438 0.000 0.806 167 E CB -0.414 28.781 29.700 -0.842 0.000 0.750 167 E HN 0.321 nan 8.360 nan 0.000 0.458 168 C N 0.526 119.709 119.300 -0.195 0.000 2.425 168 C HA -0.065 4.393 4.460 -0.003 0.000 0.277 168 C C 2.822 177.746 174.990 -0.110 0.000 1.280 168 C CA 0.337 59.281 59.018 -0.124 0.000 1.744 168 C CB -1.078 26.608 27.740 -0.090 0.000 1.989 168 C HN 0.364 nan 8.230 nan 0.000 0.491 169 L N 0.673 121.824 121.223 -0.120 0.000 2.093 169 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 169 L C 2.677 179.490 176.870 -0.095 0.000 1.085 169 L CA 1.489 56.269 54.840 -0.099 0.000 0.755 169 L CB -0.701 41.297 42.059 -0.103 0.000 0.904 169 L HN 0.388 nan 8.230 nan 0.000 0.435 170 K N 0.871 121.198 120.400 -0.123 0.000 2.032 170 K HA -0.178 4.140 4.320 -0.003 0.000 0.209 170 K C 1.979 178.523 176.600 -0.093 0.000 1.048 170 K CA 1.425 57.644 56.287 -0.114 0.000 0.927 170 K CB -0.098 32.307 32.500 -0.159 0.000 0.712 170 K HN 0.266 nan 8.250 nan 0.000 0.441 171 L N -0.227 120.935 121.223 -0.101 0.000 2.552 171 L HA 0.058 4.396 4.340 -0.003 0.000 0.227 171 L C 1.105 177.945 176.870 -0.049 0.000 1.146 171 L CA 0.598 55.396 54.840 -0.071 0.000 0.858 171 L CB -0.118 41.898 42.059 -0.072 0.000 0.969 171 L HN 0.633 nan 8.230 nan 0.000 0.451 172 G N 0.155 108.924 108.800 -0.051 0.000 2.137 172 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.237 172 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.237 172 G C 0.236 175.120 174.900 -0.027 0.000 1.002 172 G CA 0.022 45.101 45.100 -0.035 0.000 0.702 172 G HN 0.094 nan 8.290 nan 0.000 0.515 173 V N 0.674 120.568 119.914 -0.034 0.000 2.763 173 V HA 0.398 4.516 4.120 -0.003 0.000 0.306 173 V C 1.337 177.421 176.094 -0.017 0.000 1.059 173 V CA 0.930 63.217 62.300 -0.022 0.000 1.138 173 V CB 1.706 33.512 31.823 -0.028 0.000 0.940 173 V HN 0.643 nan 8.190 nan 0.000 0.489 174 S N 5.817 121.517 115.700 -0.001 0.000 2.400 174 S HA 0.368 4.836 4.470 -0.003 0.000 0.295 174 S C -0.370 174.232 174.600 0.003 0.000 1.113 174 S CA -0.796 57.409 58.200 0.008 0.000 1.064 174 S CB -0.407 62.812 63.200 0.032 0.000 0.990 174 S HN 0.434 nan 8.310 nan 0.000 0.502 175 I N 5.360 125.922 120.570 -0.012 0.000 2.304 175 I HA 0.299 4.467 4.170 -0.003 0.000 0.291 175 I C 0.245 176.354 176.117 -0.014 0.000 1.018 175 I CA -0.031 61.255 61.300 -0.024 0.000 1.260 175 I CB 0.946 38.920 38.000 -0.043 0.000 1.390 175 I HN 0.672 nan 8.210 nan 0.000 0.475 176 Q N 5.168 124.958 119.800 -0.016 0.000 2.401 176 Q HA 0.225 4.563 4.340 -0.003 0.000 0.260 176 Q C -0.557 175.425 176.000 -0.029 0.000 1.034 176 Q CA -0.789 55.011 55.803 -0.006 0.000 0.737 176 Q CB 2.045 30.798 28.738 0.025 0.000 1.227 176 Q HN 0.606 nan 8.270 nan 0.000 0.488 177 D N 1.118 121.506 120.400 -0.020 0.000 2.451 177 D HA 0.179 4.817 4.640 -0.003 0.000 0.259 177 D C -0.045 176.250 176.300 -0.008 0.000 1.201 177 D CA -0.557 53.430 54.000 -0.021 0.000 1.028 177 D CB 0.700 41.487 40.800 -0.021 0.000 1.095 177 D HN 0.426 nan 8.370 nan 0.000 0.539 178 R N -1.695 118.803 120.500 -0.004 0.000 3.416 178 R HA -0.222 4.116 4.340 -0.003 0.000 0.263 178 R C -0.758 175.550 176.300 0.014 0.000 1.053 178 R CA 0.697 56.804 56.100 0.011 0.000 0.705 178 R CB -1.584 28.728 30.300 0.019 0.000 1.124 178 R HN 0.375 nan 8.270 nan 0.000 0.444 179 K N 0.951 121.346 120.400 -0.008 0.000 2.471 179 K HA 0.296 4.614 4.320 -0.003 0.000 0.252 179 K C -1.126 175.451 176.600 -0.038 0.000 0.938 179 K CA -0.641 55.631 56.287 -0.026 0.000 0.796 179 K CB 1.599 34.053 32.500 -0.077 0.000 1.161 179 K HN 0.211 nan 8.250 nan 0.000 0.425 180 E N 2.634 122.826 120.200 -0.013 0.000 2.191 180 E HA 0.581 4.929 4.350 -0.003 0.000 0.263 180 E C -1.258 175.329 176.600 -0.023 0.000 0.881 180 E CA -0.966 55.435 56.400 0.001 0.000 0.757 180 E CB 1.373 31.120 29.700 0.079 0.000 1.147 180 E HN 0.674 nan 8.360 nan 0.000 0.414 181 A N 5.239 128.033 122.820 -0.042 0.000 2.404 181 A HA 0.267 4.585 4.320 -0.003 0.000 0.273 181 A C 0.781 178.357 177.584 -0.012 0.000 1.144 181 A CA -0.282 51.729 52.037 -0.044 0.000 0.806 181 A CB -0.351 18.613 19.000 -0.060 0.000 1.080 181 A HN 0.763 nan 8.150 nan 0.000 0.509 182 I N -0.572 119.987 120.570 -0.019 0.000 4.082 182 I HA 0.639 4.807 4.170 -0.003 0.000 0.337 182 I C 0.442 176.565 176.117 0.011 0.000 1.352 182 I CA 0.321 61.607 61.300 -0.023 0.000 1.097 182 I CB 0.190 38.100 38.000 -0.150 0.000 1.048 182 I HN 0.574 nan 8.210 nan 0.000 0.393 183 A N 1.314 124.150 122.820 0.026 0.000 2.590 183 A HA 0.700 5.018 4.320 -0.003 0.000 0.294 183 A C -1.547 176.059 177.584 0.037 0.000 1.046 183 A CA -0.518 51.556 52.037 0.062 0.000 0.684 183 A CB 1.029 20.112 19.000 0.138 0.000 1.279 183 A HN 0.199 nan 8.150 nan 0.000 0.415 184 L N 1.813 123.057 121.223 0.034 0.000 2.322 184 L HA 0.536 4.874 4.340 -0.003 0.000 0.279 184 L C -0.466 176.292 176.870 -0.186 0.000 1.036 184 L CA -0.586 54.233 54.840 -0.036 0.000 0.807 184 L CB 1.544 43.586 42.059 -0.028 0.000 1.226 184 L HN 0.613 nan 8.230 nan 0.000 0.433 185 I N 2.801 123.158 120.570 -0.356 0.000 2.325 185 I HA 0.233 4.401 4.170 -0.003 0.000 0.291 185 I C -0.341 175.506 176.117 -0.450 0.000 1.019 185 I CA -0.222 60.570 61.300 -0.847 0.000 1.302 185 I CB 0.446 38.164 38.000 -0.471 0.000 1.401 185 I HN 0.682 nan 8.210 nan 0.000 0.485 186 H N 4.031 122.754 119.070 -0.578 0.000 3.016 186 H HA 0.727 5.281 4.556 -0.004 0.000 0.362 186 H C -1.270 174.063 175.328 0.010 0.000 1.233 186 H CA -0.939 54.955 56.048 -0.258 0.000 1.124 186 H CB 1.650 31.306 29.762 -0.176 0.000 1.850 186 H HN 0.526 nan 8.280 nan 0.000 0.549 187 Q N 0.927 120.732 119.800 0.009 0.000 2.438 187 Q HA 0.198 4.536 4.340 -0.003 0.000 0.272 187 Q C -1.254 174.829 176.000 0.138 0.000 0.994 187 Q CA -0.601 55.291 55.803 0.149 0.000 0.887 187 Q CB 1.600 30.535 28.738 0.329 0.000 1.432 187 Q HN 0.944 nan 8.270 nan 0.000 0.392 188 D N 2.330 122.814 120.400 0.140 0.000 2.751 188 D HA -0.216 4.422 4.640 -0.003 0.000 0.233 188 D C 0.594 176.939 176.300 0.075 0.000 1.149 188 D CA 1.876 55.942 54.000 0.111 0.000 0.682 188 D CB -1.247 39.630 40.800 0.129 0.000 1.068 188 D HN 1.114 nan 8.370 nan 0.000 0.429 189 G N -0.468 108.377 108.800 0.076 0.000 2.153 189 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.252 189 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.252 189 G C 0.185 175.057 174.900 -0.047 0.000 0.994 189 G CA 0.900 46.012 45.100 0.020 0.000 0.698 189 G HN 0.496 nan 8.290 nan 0.000 0.521 190 K N -0.855 119.473 120.400 -0.119 0.000 2.318 190 K HA 0.587 4.905 4.320 -0.003 0.000 0.249 190 K C -0.430 175.859 176.600 -0.518 0.000 0.942 190 K CA -0.685 55.433 56.287 -0.282 0.000 0.808 190 K CB 2.381 34.707 32.500 -0.290 0.000 1.189 190 K HN 0.217 nan 8.250 nan 0.000 0.428 191 C N 2.981 122.050 119.300 -0.384 0.000 2.307 191 C HA 0.420 4.878 4.460 -0.003 0.000 0.340 191 C C 0.044 174.863 174.990 -0.284 0.000 1.275 191 C CA -0.351 58.488 59.018 -0.298 0.000 1.811 191 C CB -0.895 26.776 27.740 -0.116 0.000 2.372 191 C HN 0.865 nan 8.230 nan 0.000 0.531 192 Y N 4.339 124.655 120.300 0.027 0.000 2.531 192 Y HA 0.472 5.020 4.550 -0.003 0.000 0.249 192 Y C 1.298 177.205 175.900 0.013 0.000 1.168 192 Y CA 0.397 58.516 58.100 0.031 0.000 1.226 192 Y CB -0.098 38.369 38.460 0.011 0.000 1.177 192 Y HN 1.090 nan 8.280 nan 0.000 0.527 193 G N -0.080 108.778 108.800 0.097 0.000 2.302 193 G HA2 0.463 4.421 3.960 -0.003 0.000 0.264 193 G HA3 0.463 4.421 3.960 -0.003 0.000 0.264 193 G C -1.662 173.246 174.900 0.015 0.000 1.335 193 G CA -0.362 44.782 45.100 0.074 0.000 0.982 193 G HN 0.413 nan 8.290 nan 0.000 0.473 194 A N -1.467 121.380 122.820 0.045 0.000 2.539 194 A HA 0.831 5.149 4.320 -0.003 0.000 0.296 194 A C -0.783 176.845 177.584 0.073 0.000 1.073 194 A CA -0.217 51.831 52.037 0.019 0.000 0.700 194 A CB 1.859 20.857 19.000 -0.004 0.000 1.296 194 A HN 1.787 nan 8.150 nan 0.000 0.405 195 V N 1.424 121.372 119.914 0.058 0.000 2.432 195 V HA 0.474 4.592 4.120 -0.003 0.000 0.275 195 V C -0.203 175.935 176.094 0.074 0.000 1.043 195 V CA -0.234 62.126 62.300 0.099 0.000 0.925 195 V CB 1.154 33.046 31.823 0.115 0.000 0.985 195 V HN 0.632 nan 8.190 nan 0.000 0.466 196 V N 5.582 125.567 119.914 0.117 0.000 2.680 196 V HA 0.547 4.665 4.120 -0.003 0.000 0.309 196 V C -0.029 176.103 176.094 0.063 0.000 1.052 196 V CA -0.915 61.422 62.300 0.060 0.000 0.908 196 V CB 2.058 33.895 31.823 0.022 0.000 1.001 196 V HN 0.881 nan 8.190 nan 0.000 0.431 197 R N 2.562 123.071 120.500 0.014 0.000 2.295 197 R HA 0.316 4.654 4.340 -0.003 0.000 0.324 197 R C -0.591 175.739 176.300 0.050 0.000 0.968 197 R CA -0.543 55.569 56.100 0.019 0.000 0.837 197 R CB 0.991 31.266 30.300 -0.041 0.000 1.133 197 R HN 0.808 nan 8.270 nan 0.000 0.450 198 D N 5.525 125.965 120.400 0.068 0.000 2.338 198 D HA 0.013 4.651 4.640 -0.003 0.000 0.255 198 D C 1.161 177.505 176.300 0.074 0.000 1.237 198 D CA 0.002 54.044 54.000 0.071 0.000 0.883 198 D CB 0.998 41.844 40.800 0.078 0.000 1.087 198 D HN 0.645 nan 8.370 nan 0.000 0.485 199 L N 3.381 124.646 121.223 0.070 0.000 2.265 199 L HA -0.148 4.190 4.340 -0.003 0.000 0.215 199 L C 2.161 179.078 176.870 0.078 0.000 1.117 199 L CA 0.439 55.325 54.840 0.078 0.000 0.782 199 L CB -0.127 41.971 42.059 0.064 0.000 0.914 199 L HN 0.345 nan 8.230 nan 0.000 0.441 200 V N -0.568 119.390 119.914 0.073 0.000 2.331 200 V HA -0.174 3.944 4.120 -0.003 0.000 0.242 200 V C 2.595 178.754 176.094 0.109 0.000 1.034 200 V CA 2.192 64.540 62.300 0.081 0.000 1.027 200 V CB -0.485 31.372 31.823 0.055 0.000 0.667 200 V HN 0.601 nan 8.190 nan 0.000 0.457 201 T N -2.774 111.832 114.554 0.086 0.000 3.054 201 T HA 0.262 4.610 4.350 -0.003 0.000 0.259 201 T C 1.621 176.391 174.700 0.115 0.000 1.092 201 T CA 1.179 63.327 62.100 0.081 0.000 1.121 201 T CB 0.624 69.517 68.868 0.042 0.000 0.912 201 T HN 1.014 nan 8.240 nan 0.000 0.489 202 G N 1.409 110.273 108.800 0.106 0.000 2.176 202 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.253 202 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.253 202 G C -0.265 174.674 174.900 0.066 0.000 0.979 202 G CA 0.038 45.194 45.100 0.094 0.000 0.641 202 G HN 0.598 nan 8.290 nan 0.000 0.530 203 D N 0.669 121.106 120.400 0.062 0.000 2.423 203 D HA 0.322 4.960 4.640 -0.003 0.000 0.238 203 D C 0.807 177.140 176.300 0.055 0.000 1.142 203 D CA 0.290 54.322 54.000 0.052 0.000 0.884 203 D CB 0.797 41.627 40.800 0.050 0.000 1.199 203 D HN 0.102 nan 8.370 nan 0.000 0.438 204 I N 3.292 123.891 120.570 0.048 0.000 2.339 204 I HA 0.349 4.517 4.170 -0.003 0.000 0.290 204 I C 0.394 176.553 176.117 0.069 0.000 0.994 204 I CA -0.404 60.928 61.300 0.053 0.000 1.191 204 I CB 0.673 38.697 38.000 0.040 0.000 1.343 204 I HN 0.147 nan 8.210 nan 0.000 0.458 205 I N 4.630 125.265 120.570 0.109 0.000 2.608 205 I HA 0.592 4.760 4.170 -0.003 0.000 0.295 205 I C 0.110 176.317 176.117 0.151 0.000 1.049 205 I CA -0.837 60.526 61.300 0.106 0.000 1.063 205 I CB 2.292 40.375 38.000 0.138 0.000 1.248 205 I HN 0.587 nan 8.210 nan 0.000 0.424 206 A N 5.117 127.976 122.820 0.065 0.000 2.260 206 A HA 0.630 4.948 4.320 -0.003 0.000 0.308 206 A C -1.444 176.159 177.584 0.032 0.000 1.254 206 A CA -0.150 51.942 52.037 0.092 0.000 0.874 206 A CB 0.021 19.057 19.000 0.060 0.000 1.153 206 A HN 0.549 nan 8.150 nan 0.000 0.527 207 Y N 2.288 122.596 120.300 0.014 0.000 2.369 207 Y HA 0.418 4.966 4.550 -0.004 0.000 0.337 207 Y C 0.485 176.385 175.900 -0.000 0.000 0.961 207 Y CA -0.487 57.616 58.100 0.004 0.000 1.186 207 Y CB 1.642 40.098 38.460 -0.007 0.000 1.139 207 Y HN 0.621 nan 8.280 nan 0.000 0.494 208 V N 0.796 120.756 119.914 0.076 0.000 2.630 208 V HA 1.040 5.158 4.120 -0.003 0.000 0.305 208 V C -0.251 175.807 176.094 -0.059 0.000 1.046 208 V CA -0.835 61.507 62.300 0.070 0.000 0.934 208 V CB 1.314 33.203 31.823 0.110 0.000 1.003 208 V HN 0.810 nan 8.190 nan 0.000 0.451 209 A N 2.976 125.788 122.820 -0.013 0.000 2.610 209 A HA 0.642 4.960 4.320 -0.003 0.000 0.291 209 A C 0.242 177.863 177.584 0.063 0.000 1.086 209 A CA -0.619 51.338 52.037 -0.132 0.000 0.677 209 A CB 1.479 20.434 19.000 -0.074 0.000 1.278 209 A HN 0.794 nan 8.150 nan 0.000 0.414 210 K N -0.065 120.358 120.400 0.037 0.000 2.296 210 K HA 0.216 4.534 4.320 -0.003 0.000 0.200 210 K C 0.769 177.531 176.600 0.271 0.000 1.048 210 K CA 1.121 57.491 56.287 0.137 0.000 0.966 210 K CB 0.230 32.754 32.500 0.039 0.000 0.754 210 K HN 0.828 nan 8.250 nan 0.000 0.466 211 G N 0.100 109.036 108.800 0.226 0.000 2.746 211 G HA2 0.351 4.309 3.960 -0.003 0.000 0.297 211 G HA3 0.351 4.309 3.960 -0.003 0.000 0.297 211 G C -1.338 173.846 174.900 0.472 0.000 1.426 211 G CA -0.427 44.916 45.100 0.405 0.000 0.989 211 G HN -0.162 nan 8.290 nan 0.000 0.520 212 T N 1.331 116.157 114.554 0.454 0.000 2.848 212 T HA 0.577 4.925 4.350 -0.003 0.000 0.285 212 T C -0.737 173.979 174.700 0.025 0.000 0.995 212 T CA -0.353 61.891 62.100 0.241 0.000 0.970 212 T CB 1.574 70.508 68.868 0.109 0.000 0.976 212 T HN 0.490 nan 8.240 nan 0.000 0.441 213 L N 4.342 125.419 121.223 -0.243 0.000 2.333 213 L HA 0.662 5.000 4.340 -0.003 0.000 0.280 213 L C -1.150 175.580 176.870 -0.233 0.000 1.004 213 L CA -0.892 53.680 54.840 -0.447 0.000 0.820 213 L CB 0.859 42.302 42.059 -1.028 0.000 1.247 213 L HN 0.646 nan 8.230 nan 0.000 0.416 214 I N 5.232 125.701 120.570 -0.169 0.000 2.312 214 I HA 0.433 4.601 4.170 -0.003 0.000 0.290 214 I C 0.196 176.241 176.117 -0.119 0.000 1.008 214 I CA -0.194 61.034 61.300 -0.121 0.000 1.226 214 I CB 1.685 39.630 38.000 -0.092 0.000 1.371 214 I HN 0.745 nan 8.210 nan 0.000 0.468 215 A N 3.645 126.404 122.820 -0.103 0.000 3.355 215 A HA 0.281 4.599 4.320 -0.003 0.000 0.290 215 A C 0.667 178.216 177.584 -0.059 0.000 0.973 215 A CA -0.386 51.600 52.037 -0.085 0.000 0.933 215 A CB -0.297 18.647 19.000 -0.094 0.000 1.138 215 A HN 0.727 nan 8.150 nan 0.000 0.490 216 T N -2.331 112.192 114.554 -0.052 0.000 3.188 216 T HA 0.471 4.819 4.350 -0.003 0.000 0.250 216 T C 1.169 175.849 174.700 -0.034 0.000 1.077 216 T CA 0.778 62.855 62.100 -0.039 0.000 0.967 216 T CB -0.300 68.546 68.868 -0.036 0.000 1.006 216 T HN 2.107 nan 8.240 nan 0.000 0.552 217 G N 0.287 109.064 108.800 -0.039 0.000 2.632 217 G HA2 0.200 4.158 3.960 -0.003 0.000 0.224 217 G HA3 0.200 4.158 3.960 -0.003 0.000 0.224 217 G C 0.090 174.929 174.900 -0.102 0.000 1.341 217 G CA -0.567 44.500 45.100 -0.056 0.000 0.880 217 G HN 0.923 nan 8.290 nan 0.000 0.566 218 G N -1.776 106.911 108.800 -0.188 0.000 2.557 218 G HA2 0.675 4.633 3.960 -0.003 0.000 0.292 218 G HA3 0.675 4.633 3.960 -0.003 0.000 0.292 218 G C 0.186 174.968 174.900 -0.196 0.000 1.237 218 G CA 0.373 45.280 45.100 -0.322 0.000 0.978 218 G HN 1.739 nan 8.290 nan 0.000 0.498 219 Y N -1.974 118.230 120.300 -0.160 0.000 2.734 219 Y HA 0.475 5.023 4.550 -0.003 0.000 0.278 219 Y C 1.631 177.495 175.900 -0.060 0.000 1.108 219 Y CA -0.721 57.319 58.100 -0.101 0.000 1.211 219 Y CB 0.023 38.436 38.460 -0.078 0.000 1.182 219 Y HN 0.453 nan 8.280 nan 0.000 0.547 220 G N 1.248 109.928 108.800 -0.200 0.000 2.448 220 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.219 220 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.219 220 G C 1.608 176.535 174.900 0.045 0.000 1.127 220 G CA 0.257 45.284 45.100 -0.122 0.000 0.766 220 G HN 0.210 nan 8.290 nan 0.000 0.552 221 R N 0.729 121.235 120.500 0.010 0.000 2.339 221 R HA 0.044 4.382 4.340 -0.003 0.000 0.199 221 R C 2.209 178.551 176.300 0.070 0.000 1.018 221 R CA 0.262 56.381 56.100 0.031 0.000 1.036 221 R CB -0.788 29.506 30.300 -0.009 0.000 0.899 221 R HN 0.761 nan 8.270 nan 0.000 0.473 222 I N -3.618 117.018 120.570 0.109 0.000 3.111 222 I HA 0.009 4.177 4.170 -0.003 0.000 0.272 222 I C 0.031 176.116 176.117 -0.053 0.000 1.268 222 I CA 0.345 61.657 61.300 0.019 0.000 1.467 222 I CB -0.213 37.780 38.000 -0.013 0.000 1.087 222 I HN -0.217 nan 8.210 nan 0.000 0.467 223 Y N 1.561 121.876 120.300 0.026 0.000 2.419 223 Y HA 0.310 4.857 4.550 -0.003 0.000 0.328 223 Y C 1.490 177.407 175.900 0.029 0.000 1.162 223 Y CA -0.594 57.529 58.100 0.039 0.000 1.174 223 Y CB 1.403 39.874 38.460 0.018 0.000 1.228 223 Y HN -0.180 nan 8.280 nan 0.000 0.473 224 K N 1.094 121.620 120.400 0.211 0.000 2.031 224 K HA -0.025 4.293 4.320 -0.003 0.000 0.205 224 K C -0.535 176.132 176.600 0.112 0.000 1.049 224 K CA 0.999 57.364 56.287 0.131 0.000 0.939 224 K CB -0.060 32.515 32.500 0.126 0.000 0.717 224 K HN 0.729 nan 8.250 nan 0.000 0.438 225 N N 0.664 119.457 118.700 0.155 0.000 2.457 225 N HA 0.083 4.821 4.740 -0.003 0.000 0.250 225 N C -1.232 174.302 175.510 0.041 0.000 0.982 225 N CA -0.302 52.808 53.050 0.100 0.000 0.941 225 N CB 1.806 40.391 38.487 0.162 0.000 1.120 225 N HN 0.039 nan 8.380 nan 0.000 0.505 226 T N -0.933 113.612 114.554 -0.015 0.000 2.853 226 T HA 0.205 4.553 4.350 -0.003 0.000 0.311 226 T C 0.913 175.573 174.700 -0.066 0.000 1.307 226 T CA -0.585 61.467 62.100 -0.080 0.000 1.019 226 T CB 1.329 70.138 68.868 -0.098 0.000 1.264 226 T HN 0.478 nan 8.240 nan 0.000 0.497 227 T N 0.241 114.767 114.554 -0.047 0.000 3.081 227 T HA 0.233 4.581 4.350 -0.003 0.000 0.255 227 T C 0.679 175.377 174.700 -0.005 0.000 1.113 227 T CA 0.043 62.148 62.100 0.008 0.000 1.082 227 T CB -0.621 68.345 68.868 0.163 0.000 0.939 227 T HN 0.622 nan 8.240 nan 0.000 0.506 228 N N 1.705 120.308 118.700 -0.161 0.000 2.453 228 N HA 0.430 5.168 4.740 -0.003 0.000 0.253 228 N C 0.249 175.583 175.510 -0.293 0.000 1.252 228 N CA -0.368 52.409 53.050 -0.455 0.000 0.917 228 N CB 0.482 38.690 38.487 -0.466 0.000 1.117 228 N HN 0.458 nan 8.380 nan 0.000 0.442 229 A N 0.680 123.278 122.820 -0.370 0.000 2.429 229 A HA 0.054 4.372 4.320 -0.003 0.000 0.242 229 A C 1.549 179.072 177.584 -0.101 0.000 1.088 229 A CA -0.514 51.476 52.037 -0.078 0.000 0.784 229 A CB 0.104 19.138 19.000 0.057 0.000 1.038 229 A HN 0.661 nan 8.150 nan 0.000 0.501 230 V N 0.035 119.922 119.914 -0.046 0.000 3.078 230 V HA -0.101 4.017 4.120 -0.003 0.000 0.265 230 V C 1.508 177.580 176.094 -0.035 0.000 1.122 230 V CA 2.007 64.284 62.300 -0.038 0.000 1.141 230 V CB -1.479 30.333 31.823 -0.017 0.000 0.735 230 V HN 1.111 nan 8.190 nan 0.000 0.498 231 V N -3.039 116.852 119.914 -0.038 0.000 3.649 231 V HA 0.243 4.361 4.120 -0.003 0.000 0.275 231 V C 1.310 177.375 176.094 -0.048 0.000 1.281 231 V CA 0.179 62.461 62.300 -0.030 0.000 1.143 231 V CB -1.537 30.279 31.823 -0.012 0.000 0.892 231 V HN 0.534 nan 8.190 nan 0.000 0.441 232 C N 2.392 121.637 119.300 -0.092 0.000 2.615 232 C HA 0.372 4.830 4.460 -0.003 0.000 0.503 232 C C 1.410 176.363 174.990 -0.062 0.000 1.039 232 C CA -0.210 58.740 59.018 -0.113 0.000 1.226 232 C CB -2.196 25.403 27.740 -0.236 0.000 1.447 232 C HN 0.624 nan 8.230 nan 0.000 0.572 233 E N 0.461 120.647 120.200 -0.023 0.000 2.481 233 E HA 0.189 4.537 4.350 -0.003 0.000 0.198 233 E C 1.689 178.308 176.600 0.032 0.000 1.027 233 E CA 0.292 56.695 56.400 0.005 0.000 0.900 233 E CB 0.336 30.032 29.700 -0.007 0.000 0.993 233 E HN 0.803 nan 8.360 nan 0.000 0.482 234 G N 2.421 111.247 108.800 0.042 0.000 2.176 234 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.252 234 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.252 234 G C 1.086 175.986 174.900 -0.000 0.000 1.024 234 G CA 0.889 46.023 45.100 0.056 0.000 0.755 234 G HN 0.416 nan 8.290 nan 0.000 0.507 235 T N -2.886 111.669 114.554 0.001 0.000 2.915 235 T HA 0.129 4.477 4.350 -0.003 0.000 0.269 235 T C 2.469 177.162 174.700 -0.013 0.000 1.071 235 T CA 1.612 63.712 62.100 0.001 0.000 1.132 235 T CB -0.301 68.588 68.868 0.035 0.000 0.878 235 T HN 1.144 nan 8.240 nan 0.000 0.479 236 G N 1.465 110.256 108.800 -0.016 0.000 2.422 236 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.218 236 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.218 236 G C 1.677 176.551 174.900 -0.043 0.000 1.146 236 G CA 1.299 46.381 45.100 -0.030 0.000 0.769 236 G HN 0.540 nan 8.290 nan 0.000 0.547 237 T N 1.780 116.310 114.554 -0.040 0.000 2.708 237 T HA 0.024 4.372 4.350 -0.003 0.000 0.266 237 T C 2.829 177.474 174.700 -0.093 0.000 1.037 237 T CA 1.488 63.549 62.100 -0.065 0.000 1.146 237 T CB -0.415 68.406 68.868 -0.077 0.000 0.865 237 T HN 0.356 nan 8.240 nan 0.000 0.435 238 A N 2.153 124.915 122.820 -0.097 0.000 1.902 238 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 238 A C 2.370 179.890 177.584 -0.107 0.000 1.181 238 A CA 1.675 53.637 52.037 -0.124 0.000 0.623 238 A CB -0.919 18.013 19.000 -0.114 0.000 0.818 238 A HN 0.734 nan 8.150 nan 0.000 0.443 239 I N -2.849 117.681 120.570 -0.067 0.000 2.493 239 I HA -0.063 4.105 4.170 -0.003 0.000 0.254 239 I C 2.331 178.409 176.117 -0.065 0.000 1.160 239 I CA 1.391 62.660 61.300 -0.051 0.000 1.445 239 I CB -0.509 37.475 38.000 -0.026 0.000 1.086 239 I HN 0.188 nan 8.210 nan 0.000 0.433 240 A N 1.794 124.567 122.820 -0.077 0.000 1.897 240 A HA -0.105 4.213 4.320 -0.003 0.000 0.215 240 A C 2.283 179.809 177.584 -0.096 0.000 1.181 240 A CA 1.588 53.570 52.037 -0.092 0.000 0.620 240 A CB -0.860 18.087 19.000 -0.088 0.000 0.821 240 A HN 0.499 nan 8.150 nan 0.000 0.443 241 L N 0.388 121.556 121.223 -0.092 0.000 2.046 241 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 241 L C 1.921 178.746 176.870 -0.075 0.000 1.077 241 L CA 2.268 57.063 54.840 -0.075 0.000 0.747 241 L CB -0.571 41.428 42.059 -0.101 0.000 0.896 241 L HN 0.502 nan 8.230 nan 0.000 0.432 242 E N -1.145 118.984 120.200 -0.118 0.000 2.516 242 E HA -0.129 4.219 4.350 -0.003 0.000 0.199 242 E C 1.718 178.305 176.600 -0.022 0.000 1.069 242 E CA 0.939 57.275 56.400 -0.108 0.000 0.876 242 E CB -0.181 29.441 29.700 -0.129 0.000 0.843 242 E HN 0.735 nan 8.360 nan 0.000 0.530 243 T N -3.132 111.381 114.554 -0.069 0.000 3.055 243 T HA 0.076 4.424 4.350 -0.003 0.000 0.265 243 T C 1.741 176.360 174.700 -0.136 0.000 1.111 243 T CA 0.601 62.591 62.100 -0.184 0.000 1.118 243 T CB 0.152 68.738 68.868 -0.470 0.000 0.909 243 T HN 0.253 nan 8.240 nan 0.000 0.501 244 G N 1.009 109.785 108.800 -0.040 0.000 2.184 244 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.264 244 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.264 244 G C 0.674 175.559 174.900 -0.026 0.000 0.975 244 G CA 0.553 45.668 45.100 0.025 0.000 0.642 244 G HN 0.600 nan 8.290 nan 0.000 0.536 245 I N 0.198 120.706 120.570 -0.104 0.000 3.673 245 I HA 0.426 4.594 4.170 -0.003 0.000 0.281 245 I C 1.839 177.897 176.117 -0.099 0.000 1.182 245 I CA 0.393 61.632 61.300 -0.102 0.000 1.391 245 I CB -0.063 37.849 38.000 -0.147 0.000 1.383 245 I HN 0.300 nan 8.210 nan 0.000 0.456 246 A N 1.726 124.470 122.820 -0.126 0.000 2.445 246 A HA 0.323 4.641 4.320 -0.003 0.000 0.242 246 A C -0.259 177.279 177.584 -0.077 0.000 1.075 246 A CA 0.266 52.237 52.037 -0.110 0.000 0.777 246 A CB 0.142 19.067 19.000 -0.125 0.000 1.013 246 A HN 0.360 nan 8.150 nan 0.000 0.493 247 Q N 0.312 120.070 119.800 -0.071 0.000 2.301 247 Q HA 0.651 4.989 4.340 -0.003 0.000 0.267 247 Q C -1.211 174.754 176.000 -0.057 0.000 1.035 247 Q CA -0.606 55.163 55.803 -0.057 0.000 0.856 247 Q CB 2.068 30.772 28.738 -0.056 0.000 1.337 247 Q HN 0.688 nan 8.270 nan 0.000 0.450 248 L N 0.681 121.870 121.223 -0.057 0.000 2.317 248 L HA 0.675 5.013 4.340 -0.003 0.000 0.281 248 L C 0.316 177.155 176.870 -0.053 0.000 1.024 248 L CA -0.876 53.928 54.840 -0.060 0.000 0.810 248 L CB 1.454 43.463 42.059 -0.083 0.000 1.240 248 L HN 0.678 nan 8.230 nan 0.000 0.427 249 G N 0.527 109.306 108.800 -0.035 0.000 2.371 249 G HA2 0.254 4.212 3.960 -0.003 0.000 0.326 249 G HA3 0.254 4.212 3.960 -0.003 0.000 0.326 249 G C 0.028 174.905 174.900 -0.039 0.000 1.127 249 G CA -0.468 44.617 45.100 -0.025 0.000 0.885 249 G HN 0.730 nan 8.290 nan 0.000 0.477 250 N N 0.933 119.606 118.700 -0.044 0.000 2.702 250 N HA -0.159 4.579 4.740 -0.003 0.000 0.261 250 N C 1.553 177.011 175.510 -0.086 0.000 0.965 250 N CA 0.413 53.397 53.050 -0.109 0.000 0.795 250 N CB -0.266 38.010 38.487 -0.350 0.000 0.909 250 N HN 0.445 nan 8.380 nan 0.000 0.546 251 M N -0.181 119.394 119.600 -0.043 0.000 2.279 251 M HA -0.147 4.331 4.480 -0.003 0.000 0.264 251 M C 2.011 178.348 176.300 0.063 0.000 1.062 251 M CA 1.397 56.683 55.300 -0.023 0.000 1.099 251 M CB -0.443 32.069 32.600 -0.147 0.000 1.394 251 M HN 0.403 nan 8.290 nan 0.000 0.426 252 E N 0.332 120.549 120.200 0.028 0.000 2.418 252 E HA 0.020 4.368 4.350 -0.003 0.000 0.197 252 E C 0.347 177.015 176.600 0.114 0.000 1.026 252 E CA 0.476 56.919 56.400 0.071 0.000 0.862 252 E CB -0.365 29.314 29.700 -0.035 0.000 0.799 252 E HN 0.304 nan 8.360 nan 0.000 0.518 253 A N 2.079 124.898 122.820 -0.002 0.000 2.671 253 A HA 0.414 4.732 4.320 -0.003 0.000 0.306 253 A C -0.315 177.293 177.584 0.040 0.000 1.473 253 A CA -0.447 51.563 52.037 -0.045 0.000 1.155 253 A CB 0.034 18.741 19.000 -0.487 0.000 1.123 253 A HN 0.068 nan 8.150 nan 0.000 0.545 254 V N 3.128 123.126 119.914 0.140 0.000 2.495 254 V HA 0.344 4.462 4.120 -0.003 0.000 0.298 254 V C 0.104 176.257 176.094 0.097 0.000 1.031 254 V CA -0.580 61.747 62.300 0.046 0.000 0.871 254 V CB 1.599 33.473 31.823 0.085 0.000 0.988 254 V HN 0.922 nan 8.190 nan 0.000 0.432 255 Q N 2.541 122.331 119.800 -0.016 0.000 2.256 255 Q HA 0.613 4.951 4.340 -0.003 0.000 0.257 255 Q C -1.687 174.297 176.000 -0.026 0.000 0.936 255 Q CA -0.470 55.390 55.803 0.095 0.000 0.903 255 Q CB 1.453 30.257 28.738 0.111 0.000 1.263 255 Q HN 0.606 nan 8.270 nan 0.000 0.440 256 F N 0.781 120.713 119.950 -0.030 0.000 2.483 256 F HA 0.347 4.872 4.527 -0.003 0.000 0.329 256 F C -0.131 175.662 175.800 -0.012 0.000 1.064 256 F CA -0.656 57.325 58.000 -0.031 0.000 0.986 256 F CB 1.398 40.343 39.000 -0.091 0.000 1.218 256 F HN 0.589 nan 8.300 nan 0.000 0.484 257 H N 3.256 122.352 119.070 0.045 0.000 2.466 257 H HA 0.341 4.895 4.556 -0.003 0.000 0.338 257 H C -1.993 173.310 175.328 -0.042 0.000 1.091 257 H CA -2.149 53.830 56.048 -0.114 0.000 1.207 257 H CB 2.291 31.831 29.762 -0.372 0.000 1.466 257 H HN 0.201 nan 8.280 nan 0.000 0.493 258 P HA -0.108 nan 4.420 nan 0.000 0.217 258 P C 0.428 177.789 177.300 0.103 0.000 1.151 258 P CA 1.148 64.222 63.100 -0.044 0.000 0.828 258 P CB 0.315 31.916 31.700 -0.165 0.000 0.788 259 T N -4.482 110.234 114.554 0.270 0.000 3.316 259 T HA 0.457 4.805 4.350 -0.003 0.000 0.253 259 T C -2.815 171.974 174.700 0.148 0.000 0.995 259 T CA -2.087 60.138 62.100 0.210 0.000 1.031 259 T CB -0.185 68.767 68.868 0.140 0.000 1.125 259 T HN 0.014 nan 8.240 nan 0.000 0.539 260 P HA 0.314 nan 4.420 nan 0.000 0.274 260 P C -0.066 177.250 177.300 0.027 0.000 1.231 260 P CA -0.895 62.175 63.100 -0.051 0.000 0.790 260 P CB 0.550 32.218 31.700 -0.055 0.000 0.951 261 L N 3.195 124.411 121.223 -0.011 0.000 2.453 261 L HA 0.264 4.602 4.340 -0.003 0.000 0.272 261 L C -0.577 176.321 176.870 0.048 0.000 1.182 261 L CA 0.133 54.989 54.840 0.027 0.000 0.858 261 L CB -0.772 41.276 42.059 -0.018 0.000 1.120 261 L HN 0.191 nan 8.230 nan 0.000 0.474 262 F N 7.174 127.070 119.950 -0.090 0.000 2.421 262 F HA 0.573 5.098 4.527 -0.003 0.000 0.337 262 F C -1.631 174.074 175.800 -0.160 0.000 1.105 262 F CA -1.814 56.113 58.000 -0.122 0.000 1.049 262 F CB 1.481 40.390 39.000 -0.151 0.000 1.139 262 F HN 0.527 nan 8.300 nan 0.000 0.479 263 P HA 0.025 nan 4.420 nan 0.000 0.267 263 P C 1.003 177.986 177.300 -0.527 0.000 1.289 263 P CA 0.648 63.010 63.100 -1.230 0.000 0.866 263 P CB 0.255 30.995 31.700 -1.600 0.000 1.309 264 S N 0.382 115.864 115.700 -0.363 0.000 2.383 264 S HA -0.030 4.438 4.470 -0.003 0.000 0.229 264 S C 1.908 176.401 174.600 -0.178 0.000 1.030 264 S CA 1.680 59.736 58.200 -0.240 0.000 1.002 264 S CB -1.675 61.410 63.200 -0.192 0.000 0.829 264 S HN 0.313 nan 8.310 nan 0.000 0.467 265 G N 0.767 109.483 108.800 -0.140 0.000 2.175 265 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.244 265 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.244 265 G C 0.066 174.890 174.900 -0.126 0.000 0.982 265 G CA 0.055 45.097 45.100 -0.096 0.000 0.641 265 G HN 0.619 nan 8.290 nan 0.000 0.527 266 I N 1.280 121.743 120.570 -0.178 0.000 2.598 266 I HA 0.184 4.352 4.170 -0.003 0.000 0.284 266 I C 0.968 176.974 176.117 -0.185 0.000 1.140 266 I CA -0.656 60.504 61.300 -0.233 0.000 1.420 266 I CB 0.631 38.386 38.000 -0.409 0.000 1.387 266 I HN 0.086 nan 8.210 nan 0.000 0.553 267 L N 8.289 129.400 121.223 -0.186 0.000 2.416 267 L HA 0.214 4.552 4.340 -0.003 0.000 0.272 267 L C -0.308 176.467 176.870 -0.159 0.000 1.161 267 L CA 0.414 55.118 54.840 -0.226 0.000 0.845 267 L CB 0.444 42.349 42.059 -0.257 0.000 1.119 267 L HN 0.401 nan 8.230 nan 0.000 0.464 268 L N 4.771 125.909 121.223 -0.141 0.000 2.337 268 L HA 0.224 4.562 4.340 -0.003 0.000 0.269 268 L C 0.533 177.395 176.870 -0.013 0.000 1.018 268 L CA -0.516 54.297 54.840 -0.046 0.000 0.876 268 L CB 1.131 43.193 42.059 0.006 0.000 1.236 268 L HN 0.675 nan 8.230 nan 0.000 0.436 269 T N 0.732 115.276 114.554 -0.017 0.000 2.826 269 T HA -0.206 4.142 4.350 -0.003 0.000 0.301 269 T C 1.382 176.139 174.700 0.095 0.000 1.038 269 T CA 0.864 62.985 62.100 0.036 0.000 1.134 269 T CB 0.467 69.328 68.868 -0.012 0.000 1.083 269 T HN 0.826 nan 8.240 nan 0.000 0.494 270 E N 2.464 122.770 120.200 0.177 0.000 2.209 270 E HA -0.130 4.218 4.350 -0.003 0.000 0.196 270 E C 2.138 178.761 176.600 0.038 0.000 0.993 270 E CA 1.204 57.667 56.400 0.105 0.000 0.819 270 E CB -0.796 28.970 29.700 0.110 0.000 0.745 270 E HN 0.927 nan 8.360 nan 0.000 0.477 271 G N 0.491 109.315 108.800 0.040 0.000 2.499 271 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.221 271 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.221 271 G C 1.558 176.451 174.900 -0.012 0.000 1.109 271 G CA 0.921 46.010 45.100 -0.018 0.000 0.749 271 G HN 0.382 nan 8.290 nan 0.000 0.568 272 C N 0.065 119.365 119.300 0.000 0.000 2.442 272 C HA -0.016 4.442 4.460 -0.003 0.000 0.279 272 C C 2.961 177.945 174.990 -0.009 0.000 1.237 272 C CA 0.983 60.004 59.018 0.006 0.000 1.722 272 C CB -0.855 26.893 27.740 0.013 0.000 2.056 272 C HN 0.500 nan 8.230 nan 0.000 0.469 273 R N 0.561 121.042 120.500 -0.033 0.000 2.092 273 R HA -0.030 4.308 4.340 -0.003 0.000 0.231 273 R C 2.463 178.725 176.300 -0.063 0.000 1.119 273 R CA 1.448 57.511 56.100 -0.063 0.000 0.970 273 R CB -0.757 29.489 30.300 -0.090 0.000 0.864 273 R HN 0.638 nan 8.270 nan 0.000 0.440 274 G N 1.133 109.896 108.800 -0.062 0.000 2.432 274 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.219 274 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.219 274 G C 0.639 175.510 174.900 -0.048 0.000 1.135 274 G CA 1.025 46.080 45.100 -0.075 0.000 0.767 274 G HN 0.225 nan 8.290 nan 0.000 0.550 275 D N -0.709 119.685 120.400 -0.010 0.000 2.213 275 D HA 0.263 4.901 4.640 -0.003 0.000 0.205 275 D C 1.874 178.166 176.300 -0.013 0.000 0.961 275 D CA 1.374 55.395 54.000 0.036 0.000 0.853 275 D CB 0.197 41.118 40.800 0.201 0.000 0.967 275 D HN 0.391 nan 8.370 nan 0.000 0.496 276 G N -0.911 107.876 108.800 -0.021 0.000 3.268 276 G HA2 0.033 3.991 3.960 -0.003 0.000 0.220 276 G HA3 0.033 3.991 3.960 -0.003 0.000 0.220 276 G C 0.584 175.452 174.900 -0.054 0.000 0.942 276 G CA -0.235 44.836 45.100 -0.048 0.000 0.918 276 G HN 0.436 nan 8.290 nan 0.000 0.658 277 G N 0.558 109.331 108.800 -0.044 0.000 2.353 277 G HA2 0.435 4.393 3.960 -0.003 0.000 0.239 277 G HA3 0.435 4.393 3.960 -0.003 0.000 0.239 277 G C 0.022 174.851 174.900 -0.117 0.000 1.295 277 G CA 0.185 45.248 45.100 -0.061 0.000 0.884 277 G HN 0.300 nan 8.290 nan 0.000 0.537 278 I N 2.102 122.576 120.570 -0.160 0.000 2.404 278 I HA 0.294 4.462 4.170 -0.003 0.000 0.293 278 I C 0.227 176.174 176.117 -0.283 0.000 0.992 278 I CA -0.810 60.349 61.300 -0.236 0.000 1.149 278 I CB 1.596 39.443 38.000 -0.256 0.000 1.315 278 I HN 0.264 nan 8.210 nan 0.000 0.446 279 L N 6.706 127.718 121.223 -0.352 0.000 2.276 279 L HA 0.464 4.802 4.340 -0.003 0.000 0.286 279 L C 0.266 176.893 176.870 -0.405 0.000 1.061 279 L CA -0.405 54.223 54.840 -0.354 0.000 0.807 279 L CB 0.719 42.473 42.059 -0.509 0.000 1.177 279 L HN 0.532 nan 8.230 nan 0.000 0.429 280 R N 1.035 121.497 120.500 -0.064 0.000 2.854 280 R HA 0.415 4.753 4.340 -0.003 0.000 0.271 280 R C -1.103 175.512 176.300 0.524 0.000 0.994 280 R CA -0.918 55.244 56.100 0.105 0.000 0.945 280 R CB 2.021 32.176 30.300 -0.242 0.000 1.194 280 R HN 0.643 nan 8.270 nan 0.000 0.476 281 D N -0.161 120.579 120.400 0.567 0.000 2.560 281 D HA 0.027 4.665 4.640 -0.003 0.000 0.277 281 D C 0.904 177.510 176.300 0.510 0.000 1.194 281 D CA -0.738 53.551 54.000 0.481 0.000 1.092 281 D CB -0.138 40.960 40.800 0.495 0.000 1.169 281 D HN 0.153 nan 8.370 nan 0.000 0.607 282 V N -0.324 119.784 119.914 0.323 0.000 2.568 282 V HA -0.165 3.953 4.120 -0.003 0.000 0.253 282 V C 0.478 176.778 176.094 0.344 0.000 1.072 282 V CA 2.103 64.596 62.300 0.321 0.000 1.084 282 V CB -0.600 31.303 31.823 0.133 0.000 0.676 282 V HN 0.418 nan 8.190 nan 0.000 0.469 283 D N -0.540 120.052 120.400 0.320 0.000 2.340 283 D HA 0.236 4.874 4.640 -0.003 0.000 0.217 283 D C 1.601 178.102 176.300 0.335 0.000 1.081 283 D CA 0.916 55.080 54.000 0.273 0.000 0.842 283 D CB 0.487 41.410 40.800 0.205 0.000 0.934 283 D HN 0.607 nan 8.370 nan 0.000 0.511 284 G N 1.526 110.591 108.800 0.443 0.000 2.159 284 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.256 284 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.256 284 G C 0.249 175.323 174.900 0.289 0.000 0.977 284 G CA 0.241 45.616 45.100 0.459 0.000 0.652 284 G HN 0.534 nan 8.290 nan 0.000 0.531 285 H N 0.731 119.938 119.070 0.228 0.000 2.767 285 H HA 0.498 5.052 4.556 -0.003 0.000 0.316 285 H C 0.889 176.312 175.328 0.158 0.000 1.059 285 H CA -0.327 55.830 56.048 0.182 0.000 1.461 285 H CB 0.451 30.345 29.762 0.219 0.000 1.475 285 H HN 0.330 nan 8.280 nan 0.000 0.531 286 R N 5.610 125.828 120.500 -0.469 0.000 2.309 286 R HA 0.021 4.359 4.340 -0.003 0.000 0.331 286 R C 0.077 175.901 176.300 -0.793 0.000 1.116 286 R CA -0.095 55.686 56.100 -0.532 0.000 0.970 286 R CB -0.386 29.700 30.300 -0.356 0.000 1.024 286 R HN 0.778 nan 8.270 nan 0.000 0.472 287 F N 2.912 122.534 119.950 -0.546 0.000 2.569 287 F HA 0.082 4.607 4.527 -0.003 0.000 0.295 287 F C 1.379 177.131 175.800 -0.080 0.000 1.115 287 F CA -0.271 57.508 58.000 -0.367 0.000 1.450 287 F CB -0.147 38.524 39.000 -0.548 0.000 1.107 287 F HN 0.295 nan 8.300 nan 0.000 0.563 288 M N 1.611 120.878 119.600 -0.555 0.000 2.106 288 M HA -0.072 4.406 4.480 -0.003 0.000 0.259 288 M C -0.548 175.753 176.300 0.002 0.000 1.068 288 M CA 1.477 56.660 55.300 -0.195 0.000 1.100 288 M CB -2.477 29.911 32.600 -0.353 0.000 1.351 288 M HN 0.078 nan 8.290 nan 0.000 0.404 289 P HA -0.129 nan 4.420 nan 0.000 0.219 289 P C 0.811 178.123 177.300 0.020 0.000 1.146 289 P CA 1.152 64.236 63.100 -0.027 0.000 0.808 289 P CB -0.120 31.544 31.700 -0.059 0.000 0.779 290 D N -1.940 118.483 120.400 0.038 0.000 2.178 290 D HA -0.138 4.500 4.640 -0.003 0.000 0.202 290 D C 1.583 177.806 176.300 -0.128 0.000 0.974 290 D CA 1.406 55.378 54.000 -0.046 0.000 0.841 290 D CB -0.532 40.217 40.800 -0.085 0.000 0.953 290 D HN 0.327 nan 8.370 nan 0.000 0.478 291 Y N 0.372 120.717 120.300 0.075 0.000 2.479 291 Y HA 0.157 4.705 4.550 -0.003 0.000 0.283 291 Y C 0.765 176.694 175.900 0.049 0.000 1.109 291 Y CA 0.293 58.439 58.100 0.076 0.000 1.239 291 Y CB 0.630 39.153 38.460 0.106 0.000 1.108 291 Y HN -0.237 nan 8.280 nan 0.000 0.548 292 E N 0.148 120.457 120.200 0.183 0.000 3.037 292 E HA 0.226 4.574 4.350 -0.003 0.000 0.220 292 E C -2.271 174.359 176.600 0.051 0.000 1.142 292 E CA -1.741 54.719 56.400 0.101 0.000 0.888 292 E CB 1.113 30.860 29.700 0.077 0.000 1.329 292 E HN 0.165 nan 8.360 nan 0.000 0.409 293 P HA -0.225 nan 4.420 nan 0.000 0.216 293 P C 1.352 178.660 177.300 0.014 0.000 1.154 293 P CA 1.383 64.495 63.100 0.020 0.000 0.865 293 P CB 0.679 32.390 31.700 0.018 0.000 0.789 294 E N -0.558 119.655 120.200 0.022 0.000 2.011 294 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 294 E C 1.957 178.565 176.600 0.013 0.000 0.979 294 E CA 1.042 57.453 56.400 0.019 0.000 0.822 294 E CB -0.185 29.533 29.700 0.030 0.000 0.782 294 E HN -0.153 nan 8.360 nan 0.000 0.459 295 K N 0.440 120.851 120.400 0.019 0.000 2.057 295 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 295 K C 0.604 177.193 176.600 -0.018 0.000 1.050 295 K CA 1.205 57.495 56.287 0.006 0.000 0.935 295 K CB -0.075 32.434 32.500 0.016 0.000 0.715 295 K HN 0.150 nan 8.250 nan 0.000 0.439 296 K N -1.188 119.202 120.400 -0.018 0.000 1.882 296 K HA -0.267 4.051 4.320 -0.003 0.000 0.199 296 K C 0.985 177.533 176.600 -0.087 0.000 1.562 296 K CA 1.717 57.973 56.287 -0.052 0.000 0.515 296 K CB -1.223 31.238 32.500 -0.065 0.000 0.682 296 K HN 0.040 nan 8.250 nan 0.000 0.843 297 E N 0.877 121.001 120.200 -0.126 0.000 2.171 297 E HA -0.182 4.166 4.350 -0.003 0.000 0.197 297 E C 1.730 178.258 176.600 -0.119 0.000 0.997 297 E CA 1.644 57.954 56.400 -0.151 0.000 0.810 297 E CB -0.216 29.391 29.700 -0.155 0.000 0.738 297 E HN 0.401 nan 8.360 nan 0.000 0.467 298 L N 0.850 122.019 121.223 -0.090 0.000 2.645 298 L HA 0.188 4.526 4.340 -0.003 0.000 0.234 298 L C 0.991 177.817 176.870 -0.073 0.000 1.165 298 L CA -0.478 54.313 54.840 -0.082 0.000 0.944 298 L CB -0.217 41.806 42.059 -0.059 0.000 1.149 298 L HN -0.104 nan 8.230 nan 0.000 0.446 299 A N -0.335 122.444 122.820 -0.069 0.000 2.310 299 A HA 0.269 4.587 4.320 -0.003 0.000 0.260 299 A C 0.718 178.248 177.584 -0.090 0.000 1.112 299 A CA -0.146 51.862 52.037 -0.048 0.000 0.804 299 A CB 0.306 19.291 19.000 -0.024 0.000 1.081 299 A HN 0.169 nan 8.150 nan 0.000 0.499 300 S N -0.671 114.981 115.700 -0.081 0.000 2.552 300 S HA 0.023 4.491 4.470 -0.003 0.000 0.289 300 S C 1.510 175.987 174.600 -0.205 0.000 1.304 300 S CA -0.212 57.884 58.200 -0.172 0.000 1.063 300 S CB 0.108 63.191 63.200 -0.196 0.000 0.848 300 S HN 0.602 nan 8.310 nan 0.000 0.499 301 R N 3.025 123.362 120.500 -0.272 0.000 2.117 301 R HA -0.173 4.165 4.340 -0.003 0.000 0.243 301 R C 1.642 177.802 176.300 -0.234 0.000 1.143 301 R CA 2.039 57.972 56.100 -0.278 0.000 0.968 301 R CB -0.765 29.325 30.300 -0.350 0.000 0.863 301 R HN 0.786 nan 8.270 nan 0.000 0.444 302 D N 0.259 120.505 120.400 -0.256 0.000 2.123 302 D HA -0.122 4.516 4.640 -0.003 0.000 0.196 302 D C 1.838 178.072 176.300 -0.110 0.000 0.992 302 D CA 1.027 54.915 54.000 -0.186 0.000 0.833 302 D CB 0.233 40.884 40.800 -0.248 0.000 0.954 302 D HN -0.048 nan 8.370 nan 0.000 0.455 303 V N -0.315 119.554 119.914 -0.075 0.000 2.379 303 V HA -0.174 3.944 4.120 -0.003 0.000 0.245 303 V C 2.530 178.591 176.094 -0.056 0.000 1.044 303 V CA 1.050 63.339 62.300 -0.019 0.000 1.036 303 V CB -0.284 31.556 31.823 0.030 0.000 0.664 303 V HN 0.156 nan 8.190 nan 0.000 0.453 304 V N 0.037 119.898 119.914 -0.089 0.000 2.287 304 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 304 V C 2.589 178.632 176.094 -0.085 0.000 1.053 304 V CA 2.436 64.682 62.300 -0.089 0.000 1.027 304 V CB -0.838 30.913 31.823 -0.120 0.000 0.646 304 V HN 0.556 nan 8.190 nan 0.000 0.447 305 S N -0.535 115.094 115.700 -0.118 0.000 2.359 305 S HA -0.221 4.247 4.470 -0.003 0.000 0.224 305 S C 2.094 176.593 174.600 -0.168 0.000 1.035 305 S CA 1.684 59.805 58.200 -0.133 0.000 1.018 305 S CB -0.328 62.777 63.200 -0.158 0.000 0.876 305 S HN 0.550 nan 8.310 nan 0.000 0.448 306 R N 0.691 121.079 120.500 -0.187 0.000 2.073 306 R HA 0.044 4.382 4.340 -0.003 0.000 0.234 306 R C 2.529 178.818 176.300 -0.017 0.000 1.134 306 R CA 0.960 56.955 56.100 -0.176 0.000 0.952 306 R CB -0.223 30.023 30.300 -0.090 0.000 0.850 306 R HN 0.191 nan 8.270 nan 0.000 0.433 307 R N 0.665 121.114 120.500 -0.084 0.000 2.091 307 R HA -0.073 4.265 4.340 -0.003 0.000 0.238 307 R C 2.184 178.349 176.300 -0.226 0.000 1.136 307 R CA 1.492 57.438 56.100 -0.257 0.000 0.959 307 R CB -0.592 29.546 30.300 -0.272 0.000 0.856 307 R HN 0.343 nan 8.270 nan 0.000 0.437 308 M N -0.044 119.518 119.600 -0.063 0.000 2.108 308 M HA -0.146 4.332 4.480 -0.003 0.000 0.261 308 M C 1.998 178.247 176.300 -0.085 0.000 1.066 308 M CA 1.383 56.662 55.300 -0.035 0.000 1.107 308 M CB -0.258 32.360 32.600 0.030 0.000 1.356 308 M HN -0.022 nan 8.290 nan 0.000 0.406 309 I N 0.208 120.754 120.570 -0.041 0.000 2.252 309 I HA -0.195 3.973 4.170 -0.003 0.000 0.245 309 I C 2.110 178.247 176.117 0.033 0.000 1.102 309 I CA 1.571 62.879 61.300 0.014 0.000 1.385 309 I CB -1.347 36.705 38.000 0.087 0.000 1.064 309 I HN 0.374 nan 8.210 nan 0.000 0.414 310 E N -0.163 120.068 120.200 0.052 0.000 2.058 310 E HA -0.286 4.062 4.350 -0.003 0.000 0.194 310 E C 2.196 178.777 176.600 -0.031 0.000 0.997 310 E CA 1.443 57.841 56.400 -0.003 0.000 0.801 310 E CB -0.242 29.445 29.700 -0.022 0.000 0.746 310 E HN 0.481 nan 8.360 nan 0.000 0.450 311 H N 0.435 119.360 119.070 -0.243 0.000 2.387 311 H HA -0.058 4.496 4.556 -0.003 0.000 0.299 311 H C 1.869 177.066 175.328 -0.218 0.000 1.090 311 H CA 1.453 57.349 56.048 -0.252 0.000 1.332 311 H CB -0.024 29.331 29.762 -0.678 0.000 1.386 311 H HN 0.102 nan 8.280 nan 0.000 0.516 312 I N -0.156 120.306 120.570 -0.180 0.000 2.252 312 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 312 I C 2.226 178.251 176.117 -0.153 0.000 1.102 312 I CA 1.081 62.269 61.300 -0.187 0.000 1.385 312 I CB -0.201 37.714 38.000 -0.142 0.000 1.064 312 I HN 0.246 nan 8.210 nan 0.000 0.414 313 R N 0.964 121.398 120.500 -0.110 0.000 2.237 313 R HA -0.106 4.232 4.340 -0.003 0.000 0.219 313 R C 1.635 177.875 176.300 -0.100 0.000 1.080 313 R CA 0.753 56.798 56.100 -0.091 0.000 0.995 313 R CB -0.234 30.018 30.300 -0.079 0.000 0.875 313 R HN 0.370 nan 8.270 nan 0.000 0.462 314 K N -0.116 120.207 120.400 -0.128 0.000 2.487 314 K HA 0.060 4.378 4.320 -0.003 0.000 0.192 314 K C 0.733 177.240 176.600 -0.155 0.000 1.027 314 K CA 0.483 56.695 56.287 -0.125 0.000 1.054 314 K CB 0.573 33.003 32.500 -0.116 0.000 0.824 314 K HN 0.338 nan 8.250 nan 0.000 0.510 315 G N 1.990 110.692 108.800 -0.163 0.000 2.136 315 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.242 315 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.242 315 G C 0.599 175.393 174.900 -0.177 0.000 0.989 315 G CA 0.329 45.344 45.100 -0.143 0.000 0.682 315 G HN 0.191 nan 8.290 nan 0.000 0.522 316 K N 0.745 120.970 120.400 -0.292 0.000 2.397 316 K HA 0.451 4.769 4.320 -0.003 0.000 0.202 316 K C 1.533 178.010 176.600 -0.205 0.000 1.022 316 K CA 0.654 56.760 56.287 -0.301 0.000 1.141 316 K CB -0.121 31.971 32.500 -0.680 0.000 0.857 316 K HN 0.546 nan 8.250 nan 0.000 0.514 317 G N -0.273 108.404 108.800 -0.206 0.000 2.537 317 G HA2 0.330 4.288 3.960 -0.003 0.000 0.273 317 G HA3 0.330 4.288 3.960 -0.003 0.000 0.273 317 G C -0.824 173.932 174.900 -0.239 0.000 1.189 317 G CA -0.587 44.378 45.100 -0.226 0.000 0.881 317 G HN 0.024 nan 8.290 nan 0.000 0.535 318 V N 1.934 121.589 119.914 -0.430 0.000 2.432 318 V HA 0.173 4.291 4.120 -0.003 0.000 0.275 318 V C -0.057 175.776 176.094 -0.435 0.000 1.043 318 V CA -0.782 61.235 62.300 -0.471 0.000 0.925 318 V CB 1.282 32.555 31.823 -0.917 0.000 0.985 318 V HN 0.614 nan 8.190 nan 0.000 0.466 319 Q N 2.798 122.488 119.800 -0.184 0.000 2.314 319 Q HA 0.487 4.825 4.340 -0.003 0.000 0.258 319 Q C 0.050 176.047 176.000 -0.004 0.000 0.954 319 Q CA 0.227 55.980 55.803 -0.085 0.000 0.890 319 Q CB 1.539 30.261 28.738 -0.028 0.000 1.210 319 Q HN 0.841 nan 8.270 nan 0.000 0.410 320 S N 1.772 117.512 115.700 0.066 0.000 2.556 320 S HA 0.498 4.966 4.470 -0.003 0.000 0.271 320 S C -2.174 172.478 174.600 0.085 0.000 1.135 320 S CA -1.265 57.040 58.200 0.175 0.000 0.858 320 S CB 1.415 64.893 63.200 0.462 0.000 1.114 320 S HN 0.353 nan 8.310 nan 0.000 0.468 321 P HA 0.020 nan 4.420 nan 0.000 0.234 321 P C 0.133 177.248 177.300 -0.308 0.000 1.167 321 P CA 0.906 63.849 63.100 -0.262 0.000 0.763 321 P CB -0.176 31.253 31.700 -0.451 0.000 0.835 322 Y N -0.405 120.009 120.300 0.189 0.000 2.467 322 Y HA 0.475 5.023 4.550 -0.003 0.000 0.250 322 Y C 1.666 177.786 175.900 0.367 0.000 1.155 322 Y CA 0.437 58.648 58.100 0.185 0.000 1.249 322 Y CB 0.336 38.798 38.460 0.003 0.000 1.146 322 Y HN 0.051 nan 8.280 nan 0.000 0.524 323 G N 0.029 109.093 108.800 0.441 0.000 2.343 323 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.465 323 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.465 323 G C -1.396 173.590 174.900 0.143 0.000 1.282 323 G CA -1.226 44.059 45.100 0.308 0.000 0.996 323 G HN -0.039 nan 8.290 nan 0.000 0.521 324 Q N 0.488 120.259 119.800 -0.048 0.000 2.259 324 Q HA 0.574 4.912 4.340 -0.003 0.000 0.246 324 Q C 0.270 175.988 176.000 -0.470 0.000 0.920 324 Q CA -0.551 55.111 55.803 -0.235 0.000 0.895 324 Q CB 1.459 30.088 28.738 -0.181 0.000 1.220 324 Q HN 0.825 nan 8.270 nan 0.000 0.439 325 H N 0.196 118.913 119.070 -0.587 0.000 2.947 325 H HA 0.653 5.207 4.556 -0.003 0.000 0.290 325 H C -1.278 173.753 175.328 -0.494 0.000 1.430 325 H CA -0.919 54.710 56.048 -0.698 0.000 1.189 325 H CB 0.856 29.962 29.762 -1.094 0.000 1.875 325 H HN 0.492 nan 8.280 nan 0.000 0.568 326 L N -1.056 120.025 121.223 -0.236 0.000 2.183 326 L HA 0.459 4.797 4.340 -0.003 0.000 0.253 326 L C -1.096 175.720 176.870 -0.090 0.000 1.048 326 L CA -0.968 53.762 54.840 -0.184 0.000 0.890 326 L CB 2.069 44.157 42.059 0.048 0.000 1.476 326 L HN 0.513 nan 8.230 nan 0.000 0.455 327 W N 0.703 122.154 121.300 0.251 0.000 2.689 327 W HA 0.630 5.287 4.660 -0.003 0.000 0.340 327 W C -1.014 175.536 176.519 0.052 0.000 1.060 327 W CA -0.534 56.945 57.345 0.224 0.000 1.218 327 W CB 1.709 31.346 29.460 0.295 0.000 1.410 327 W HN 0.020 nan 8.180 nan 0.000 0.528 328 L N 3.302 124.726 121.223 0.334 0.000 2.319 328 L HA 0.402 4.740 4.340 -0.003 0.000 0.281 328 L C -0.968 175.908 176.870 0.010 0.000 1.005 328 L CA -0.340 54.562 54.840 0.102 0.000 0.828 328 L CB 0.787 42.917 42.059 0.117 0.000 1.227 328 L HN 0.323 nan 8.230 nan 0.000 0.415 329 D N 4.735 124.992 120.400 -0.237 0.000 2.373 329 D HA 0.307 4.945 4.640 -0.003 0.000 0.227 329 D C 0.668 176.894 176.300 -0.123 0.000 1.091 329 D CA -0.272 53.517 54.000 -0.352 0.000 0.840 329 D CB 0.795 41.059 40.800 -0.892 0.000 1.060 329 D HN 0.594 nan 8.370 nan 0.000 0.502 330 I N 0.943 121.518 120.570 0.009 0.000 4.154 330 I HA 0.135 4.303 4.170 -0.003 0.000 0.334 330 I C 1.484 177.642 176.117 0.069 0.000 1.371 330 I CA -0.262 61.058 61.300 0.034 0.000 1.110 330 I CB 0.189 38.219 38.000 0.050 0.000 1.085 330 I HN 0.228 nan 8.210 nan 0.000 0.398 331 S N 3.327 119.090 115.700 0.105 0.000 2.383 331 S HA -0.222 4.246 4.470 -0.003 0.000 0.229 331 S C 2.047 176.698 174.600 0.085 0.000 1.030 331 S CA 1.468 59.737 58.200 0.114 0.000 1.002 331 S CB -1.028 62.276 63.200 0.173 0.000 0.829 331 S HN 0.624 nan 8.310 nan 0.000 0.467 332 I N 0.660 121.269 120.570 0.065 0.000 2.623 332 I HA -0.031 4.137 4.170 -0.003 0.000 0.261 332 I C 1.857 177.990 176.117 0.026 0.000 1.204 332 I CA 0.954 62.275 61.300 0.035 0.000 1.444 332 I CB -1.031 36.966 38.000 -0.005 0.000 1.094 332 I HN 0.267 nan 8.210 nan 0.000 0.451 333 L N 1.126 122.380 121.223 0.051 0.000 2.554 333 L HA 0.342 4.680 4.340 -0.003 0.000 0.226 333 L C 1.098 178.023 176.870 0.091 0.000 1.137 333 L CA 0.378 55.258 54.840 0.066 0.000 0.863 333 L CB -1.071 41.114 42.059 0.209 0.000 0.985 333 L HN 0.630 nan 8.230 nan 0.000 0.451 334 G N 0.486 109.335 108.800 0.081 0.000 3.019 334 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.686 334 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.686 334 G C 0.333 175.286 174.900 0.088 0.000 1.056 334 G CA -0.088 45.057 45.100 0.075 0.000 0.774 334 G HN 0.219 nan 8.290 nan 0.000 0.583 335 R N 1.274 121.809 120.500 0.058 0.000 2.117 335 R HA -0.144 4.194 4.340 -0.003 0.000 0.243 335 R C 2.578 178.902 176.300 0.040 0.000 1.143 335 R CA 2.191 58.316 56.100 0.041 0.000 0.968 335 R CB -0.259 30.056 30.300 0.025 0.000 0.863 335 R HN 0.695 nan 8.270 nan 0.000 0.444 336 K N -1.134 119.298 120.400 0.053 0.000 2.009 336 K HA -0.238 4.080 4.320 -0.003 0.000 0.210 336 K C 2.151 178.794 176.600 0.072 0.000 1.049 336 K CA 1.902 58.221 56.287 0.054 0.000 0.929 336 K CB -0.488 32.046 32.500 0.058 0.000 0.714 336 K HN 0.316 nan 8.250 nan 0.000 0.440 337 H N 1.218 120.293 119.070 0.008 0.000 2.319 337 H HA -0.072 4.482 4.556 -0.003 0.000 0.299 337 H C 1.810 177.140 175.328 0.004 0.000 1.092 337 H CA 1.825 57.877 56.048 0.007 0.000 1.302 337 H CB -0.237 29.528 29.762 0.005 0.000 1.373 337 H HN 0.115 nan 8.280 nan 0.000 0.497 338 I N 0.409 120.925 120.570 -0.089 0.000 2.163 338 I HA -0.231 3.937 4.170 -0.003 0.000 0.243 338 I C 1.887 177.931 176.117 -0.120 0.000 1.085 338 I CA 1.850 63.068 61.300 -0.137 0.000 1.347 338 I CB -0.346 37.640 38.000 -0.023 0.000 1.044 338 I HN 0.408 nan 8.210 nan 0.000 0.408 339 E N -0.066 120.094 120.200 -0.065 0.000 2.511 339 E HA -0.100 4.248 4.350 -0.003 0.000 0.196 339 E C 1.696 178.264 176.600 -0.053 0.000 1.066 339 E CA 1.315 57.685 56.400 -0.050 0.000 0.871 339 E CB 0.038 29.722 29.700 -0.026 0.000 0.863 339 E HN 0.644 nan 8.360 nan 0.000 0.520 340 T N -2.960 111.548 114.554 -0.077 0.000 2.964 340 T HA 0.132 4.480 4.350 -0.003 0.000 0.249 340 T C 1.435 176.083 174.700 -0.086 0.000 1.000 340 T CA -0.222 61.845 62.100 -0.055 0.000 0.992 340 T CB 0.241 69.101 68.868 -0.014 0.000 1.087 340 T HN -0.071 nan 8.240 nan 0.000 0.489 341 N N 0.395 118.978 118.700 -0.194 0.000 2.257 341 N HA 0.267 5.005 4.740 -0.003 0.000 0.200 341 N C -0.281 175.102 175.510 -0.211 0.000 1.163 341 N CA 0.264 53.186 53.050 -0.213 0.000 0.891 341 N CB 1.141 39.436 38.487 -0.320 0.000 1.067 341 N HN 0.257 nan 8.380 nan 0.000 0.497 342 L N 0.620 121.712 121.223 -0.218 0.000 3.291 342 L HA 0.333 4.671 4.340 -0.003 0.000 0.307 342 L C 1.580 178.398 176.870 -0.086 0.000 1.303 342 L CA 0.008 54.762 54.840 -0.142 0.000 0.949 342 L CB 0.610 42.580 42.059 -0.148 0.000 1.375 342 L HN -0.092 nan 8.230 nan 0.000 0.596 343 R N 0.318 120.774 120.500 -0.072 0.000 2.159 343 R HA -0.212 4.126 4.340 -0.003 0.000 0.237 343 R C 1.626 177.914 176.300 -0.020 0.000 1.131 343 R CA 2.052 58.127 56.100 -0.043 0.000 0.982 343 R CB 0.211 30.491 30.300 -0.033 0.000 0.868 343 R HN 0.478 nan 8.270 nan 0.000 0.453 344 D N -0.543 119.846 120.400 -0.019 0.000 2.097 344 D HA -0.151 4.487 4.640 -0.003 0.000 0.197 344 D C 1.809 178.122 176.300 0.022 0.000 0.984 344 D CA 1.189 55.192 54.000 0.005 0.000 0.826 344 D CB -0.048 40.743 40.800 -0.015 0.000 0.973 344 D HN 0.082 nan 8.370 nan 0.000 0.460 345 V N 0.289 120.204 119.914 0.000 0.000 2.490 345 V HA -0.224 3.894 4.120 -0.003 0.000 0.250 345 V C 2.277 178.389 176.094 0.030 0.000 1.061 345 V CA 2.373 64.682 62.300 0.015 0.000 1.064 345 V CB -0.500 31.324 31.823 0.001 0.000 0.670 345 V HN 0.351 nan 8.190 nan 0.000 0.461 346 Q N -0.411 119.393 119.800 0.007 0.000 2.084 346 Q HA -0.257 4.081 4.340 -0.003 0.000 0.202 346 Q C 2.125 178.113 176.000 -0.019 0.000 0.978 346 Q CA 2.312 58.112 55.803 -0.005 0.000 0.844 346 Q CB -0.171 28.551 28.738 -0.027 0.000 0.898 346 Q HN 0.792 nan 8.270 nan 0.000 0.426 347 E N 0.127 120.324 120.200 -0.004 0.000 2.150 347 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 347 E C 2.034 178.720 176.600 0.142 0.000 0.985 347 E CA 0.798 57.179 56.400 -0.031 0.000 0.814 347 E CB 0.057 29.840 29.700 0.138 0.000 0.752 347 E HN 0.404 nan 8.360 nan 0.000 0.466 348 I N 1.039 121.743 120.570 0.223 0.000 2.142 348 I HA -0.276 3.892 4.170 -0.003 0.000 0.240 348 I C 2.467 178.785 176.117 0.333 0.000 1.078 348 I CA 1.035 62.547 61.300 0.354 0.000 1.343 348 I CB -1.385 36.711 38.000 0.159 0.000 1.046 348 I HN 0.247 nan 8.210 nan 0.000 0.405 349 C N 0.596 119.996 119.300 0.167 0.000 2.410 349 C HA -0.129 4.329 4.460 -0.003 0.000 0.281 349 C C 2.629 177.677 174.990 0.096 0.000 1.318 349 C CA 0.572 59.672 59.018 0.136 0.000 1.776 349 C CB -1.122 26.677 27.740 0.099 0.000 1.942 349 C HN 0.525 nan 8.230 nan 0.000 0.508 350 E N -0.651 119.556 120.200 0.012 0.000 2.042 350 E HA -0.089 4.259 4.350 -0.003 0.000 0.189 350 E C 1.820 178.355 176.600 -0.108 0.000 0.974 350 E CA 0.960 57.299 56.400 -0.102 0.000 0.806 350 E CB -0.256 29.285 29.700 -0.265 0.000 0.769 350 E HN 0.654 nan 8.360 nan 0.000 0.451 351 Y N -0.667 119.586 120.300 -0.079 0.000 2.333 351 Y HA -0.153 4.395 4.550 -0.003 0.000 0.290 351 Y C 1.512 177.033 175.900 -0.630 0.000 1.144 351 Y CA 1.072 58.949 58.100 -0.371 0.000 1.228 351 Y CB -0.043 38.108 38.460 -0.514 0.000 0.985 351 Y HN 0.066 nan 8.280 nan 0.000 0.542 352 F N -2.970 117.061 119.950 0.134 0.000 2.495 352 F HA 0.327 4.852 4.527 -0.004 0.000 0.272 352 F C 2.174 177.996 175.800 0.038 0.000 0.919 352 F CA 0.468 58.508 58.000 0.066 0.000 1.178 352 F CB -0.884 38.141 39.000 0.042 0.000 1.030 352 F HN -0.225 nan 8.300 nan 0.000 0.777 353 A N 0.238 123.202 122.820 0.240 0.000 2.119 353 A HA 0.365 4.683 4.320 -0.003 0.000 0.216 353 A C 1.888 179.537 177.584 0.108 0.000 1.152 353 A CA 0.932 53.061 52.037 0.154 0.000 0.708 353 A CB -1.384 17.709 19.000 0.154 0.000 0.805 353 A HN 0.744 nan 8.150 nan 0.000 0.460 354 G N -0.131 108.713 108.800 0.075 0.000 2.295 354 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.287 354 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.287 354 G C 0.033 174.951 174.900 0.030 0.000 1.055 354 G CA 0.694 45.812 45.100 0.031 0.000 0.922 354 G HN 1.570 nan 8.290 nan 0.000 0.503 355 I N -3.685 116.906 120.570 0.035 0.000 2.894 355 I HA 0.703 4.871 4.170 -0.003 0.000 0.302 355 I C -1.049 175.078 176.117 0.017 0.000 1.188 355 I CA -1.615 59.704 61.300 0.032 0.000 1.014 355 I CB 2.316 40.358 38.000 0.070 0.000 1.242 355 I HN -0.040 nan 8.210 nan 0.000 0.430 356 D N 6.901 127.304 120.400 0.004 0.000 2.380 356 D HA 0.357 4.995 4.640 -0.003 0.000 0.230 356 D C -1.439 174.879 176.300 0.029 0.000 1.154 356 D CA -2.286 51.713 54.000 -0.001 0.000 0.859 356 D CB 1.409 42.199 40.800 -0.016 0.000 1.045 356 D HN 0.352 nan 8.370 nan 0.000 0.495 357 P HA -0.218 nan 4.420 nan 0.000 0.218 357 P C 0.858 178.207 177.300 0.081 0.000 1.146 357 P CA 0.829 63.977 63.100 0.080 0.000 0.813 357 P CB 0.137 31.876 31.700 0.065 0.000 0.778 358 A N -0.698 122.151 122.820 0.049 0.000 2.239 358 A HA -0.082 4.236 4.320 -0.003 0.000 0.209 358 A C 1.849 179.463 177.584 0.050 0.000 1.171 358 A CA 1.015 53.081 52.037 0.049 0.000 0.768 358 A CB -0.634 18.381 19.000 0.027 0.000 0.790 358 A HN 0.260 nan 8.150 nan 0.000 0.478 359 E N -1.177 119.051 120.200 0.046 0.000 2.940 359 E HA 0.125 4.473 4.350 -0.003 0.000 0.203 359 E C -0.071 176.521 176.600 -0.013 0.000 0.995 359 E CA -0.022 56.387 56.400 0.014 0.000 1.396 359 E CB 0.425 30.114 29.700 -0.018 0.000 1.310 359 E HN 0.323 nan 8.360 nan 0.000 0.613 360 K N 0.830 121.226 120.400 -0.007 0.000 2.123 360 K HA 0.281 4.599 4.320 -0.003 0.000 0.248 360 K C -0.911 175.775 176.600 0.143 0.000 0.969 360 K CA -0.789 55.452 56.287 -0.077 0.000 0.882 360 K CB 1.260 33.708 32.500 -0.088 0.000 1.080 360 K HN -0.090 nan 8.250 nan 0.000 0.441 361 W N 0.735 121.972 121.300 -0.105 0.000 2.251 361 W HA 0.380 5.038 4.660 -0.003 0.000 0.329 361 W C 0.221 176.863 176.519 0.205 0.000 1.234 361 W CA -1.251 56.090 57.345 -0.007 0.000 1.228 361 W CB 0.238 29.601 29.460 -0.161 0.000 1.135 361 W HN 0.528 nan 8.180 nan 0.000 0.576 362 A N 5.622 128.754 122.820 0.519 0.000 2.290 362 A HA 0.612 4.930 4.320 -0.003 0.000 0.310 362 A C -2.185 175.722 177.584 0.539 0.000 1.202 362 A CA -1.573 50.732 52.037 0.446 0.000 0.837 362 A CB 0.200 19.356 19.000 0.260 0.000 1.139 362 A HN 0.297 nan 8.150 nan 0.000 0.509 363 P HA 0.343 nan 4.420 nan 0.000 0.276 363 P C -0.441 176.894 177.300 0.058 0.000 1.235 363 P CA 0.125 63.229 63.100 0.007 0.000 0.772 363 P CB 1.112 32.565 31.700 -0.412 0.000 0.871 364 V N 1.694 121.642 119.914 0.056 0.000 3.130 364 V HA 0.858 4.976 4.120 -0.003 0.000 0.310 364 V C -1.200 174.919 176.094 0.040 0.000 1.158 364 V CA -1.217 61.142 62.300 0.098 0.000 1.029 364 V CB 2.146 34.038 31.823 0.115 0.000 1.057 364 V HN 0.468 nan 8.190 nan 0.000 0.436 365 L N 1.931 123.207 121.223 0.088 0.000 2.592 365 L HA 0.769 5.107 4.340 -0.003 0.000 0.258 365 L C -3.059 173.880 176.870 0.115 0.000 0.926 365 L CA -1.109 53.761 54.840 0.049 0.000 0.885 365 L CB 2.619 44.678 42.059 0.000 0.000 1.380 365 L HN 0.584 nan 8.230 nan 0.000 0.415 366 P HA 0.380 nan 4.420 nan 0.000 0.268 366 P C -1.044 176.397 177.300 0.234 0.000 1.204 366 P CA 0.300 63.480 63.100 0.133 0.000 0.768 366 P CB 0.535 32.260 31.700 0.041 0.000 0.842 367 M N 0.941 120.702 119.600 0.269 0.000 2.575 367 M HA 0.268 4.746 4.480 -0.003 0.000 0.284 367 M C -0.172 176.088 176.300 -0.067 0.000 1.253 367 M CA -1.150 54.273 55.300 0.204 0.000 0.861 367 M CB 1.997 34.650 32.600 0.088 0.000 1.733 367 M HN 0.237 nan 8.290 nan 0.000 0.462 368 Q N 1.436 120.891 119.800 -0.575 0.000 2.315 368 Q HA -0.078 4.260 4.340 -0.003 0.000 0.289 368 Q C -0.804 174.940 176.000 -0.425 0.000 1.044 368 Q CA 1.471 56.600 55.803 -1.123 0.000 0.920 368 Q CB 0.537 28.549 28.738 -1.210 0.000 1.214 368 Q HN 0.846 nan 8.270 nan 0.000 0.392 369 H N 3.058 121.849 119.070 -0.465 0.000 2.276 369 H HA 0.192 4.746 4.556 -0.003 0.000 0.199 369 H C -1.281 173.982 175.328 -0.109 0.000 0.867 369 H CA 0.218 56.153 56.048 -0.188 0.000 0.948 369 H CB 0.513 30.258 29.762 -0.028 0.000 1.251 369 H HN 0.576 nan 8.280 nan 0.000 0.388 370 Y N 0.573 120.653 120.300 -0.367 0.000 2.512 370 Y HA 0.597 5.145 4.550 -0.004 0.000 0.348 370 Y C -1.080 174.582 175.900 -0.397 0.000 0.990 370 Y CA -1.123 56.730 58.100 -0.412 0.000 1.033 370 Y CB 2.258 40.516 38.460 -0.338 0.000 1.259 370 Y HN 0.018 nan 8.280 nan 0.000 0.461 371 S N 6.295 121.241 115.700 -1.257 0.000 2.488 371 S HA 0.186 4.654 4.470 -0.003 0.000 0.310 371 S C 0.594 174.693 174.600 -0.835 0.000 1.093 371 S CA -0.616 56.974 58.200 -1.016 0.000 1.129 371 S CB 0.610 63.039 63.200 -1.284 0.000 0.989 371 S HN 0.810 nan 8.310 nan 0.000 0.479 372 M N 2.300 121.686 119.600 -0.356 0.000 2.175 372 M HA 0.062 4.540 4.480 -0.003 0.000 0.264 372 M C 1.615 177.889 176.300 -0.043 0.000 1.063 372 M CA 0.774 56.034 55.300 -0.066 0.000 1.119 372 M CB -0.575 32.027 32.600 0.004 0.000 1.377 372 M HN 0.685 nan 8.290 nan 0.000 0.415 373 G N -0.831 107.954 108.800 -0.025 0.000 2.667 373 G HA2 0.473 4.431 3.960 -0.003 0.000 0.250 373 G HA3 0.473 4.431 3.960 -0.003 0.000 0.250 373 G C 0.159 175.140 174.900 0.134 0.000 1.212 373 G CA 0.006 45.147 45.100 0.068 0.000 0.874 373 G HN 0.592 nan 8.290 nan 0.000 0.561 374 G N -1.268 107.581 108.800 0.082 0.000 2.344 374 G HA2 0.314 4.272 3.960 -0.003 0.000 0.282 374 G HA3 0.314 4.272 3.960 -0.003 0.000 0.282 374 G C -0.842 174.059 174.900 0.002 0.000 1.281 374 G CA -0.950 44.187 45.100 0.061 0.000 0.877 374 G HN 0.736 nan 8.290 nan 0.000 0.494 375 I N 1.145 121.707 120.570 -0.014 0.000 2.587 375 I HA 0.223 4.391 4.170 -0.003 0.000 0.284 375 I C 0.977 177.080 176.117 -0.023 0.000 1.134 375 I CA -0.285 60.992 61.300 -0.038 0.000 1.410 375 I CB 0.784 38.749 38.000 -0.058 0.000 1.392 375 I HN 0.394 nan 8.210 nan 0.000 0.545 376 R N 5.646 126.129 120.500 -0.028 0.000 2.442 376 R HA 0.293 4.631 4.340 -0.003 0.000 0.291 376 R C -0.289 175.995 176.300 -0.025 0.000 1.069 376 R CA 0.012 56.106 56.100 -0.010 0.000 1.022 376 R CB 0.494 30.784 30.300 -0.017 0.000 0.976 376 R HN 0.809 nan 8.270 nan 0.000 0.443 377 T N 0.061 114.625 114.554 0.015 0.000 2.887 377 T HA 0.507 4.855 4.350 -0.003 0.000 0.292 377 T C -0.518 174.211 174.700 0.048 0.000 1.087 377 T CA -0.914 61.179 62.100 -0.012 0.000 1.009 377 T CB 1.383 70.250 68.868 -0.001 0.000 1.203 377 T HN 0.542 nan 8.240 nan 0.000 0.518 378 D N -0.080 120.317 120.400 -0.005 0.000 2.478 378 D HA 0.131 4.769 4.640 -0.003 0.000 0.274 378 D C 1.370 177.754 176.300 0.140 0.000 1.234 378 D CA -0.745 53.283 54.000 0.047 0.000 1.069 378 D CB -0.202 40.576 40.800 -0.037 0.000 1.113 378 D HN 0.721 nan 8.370 nan 0.000 0.571 379 Y N -1.373 118.976 120.300 0.082 0.000 2.483 379 Y HA 0.092 4.640 4.550 -0.003 0.000 0.291 379 Y C 1.820 177.912 175.900 0.321 0.000 1.143 379 Y CA 0.769 58.957 58.100 0.147 0.000 1.289 379 Y CB -0.411 38.071 38.460 0.037 0.000 0.983 379 Y HN 0.126 nan 8.280 nan 0.000 0.556 380 R N 0.396 120.513 120.500 -0.638 0.000 2.275 380 R HA 0.228 4.566 4.340 -0.003 0.000 0.199 380 R C 1.574 177.902 176.300 0.047 0.000 0.989 380 R CA 0.691 56.424 56.100 -0.611 0.000 1.016 380 R CB -0.021 29.688 30.300 -0.984 0.000 0.918 380 R HN 0.632 nan 8.270 nan 0.000 0.473 381 G N 1.247 110.075 108.800 0.045 0.000 2.159 381 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.227 381 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.227 381 G C -0.173 174.614 174.900 -0.188 0.000 0.986 381 G CA -0.043 45.063 45.100 0.010 0.000 0.651 381 G HN 0.404 nan 8.290 nan 0.000 0.523 382 E N 0.650 120.546 120.200 -0.507 0.000 2.249 382 E HA 0.701 5.049 4.350 -0.003 0.000 0.280 382 E C 0.864 177.174 176.600 -0.482 0.000 1.016 382 E CA 0.007 55.814 56.400 -0.988 0.000 0.830 382 E CB 0.920 29.890 29.700 -1.217 0.000 1.081 382 E HN 0.636 nan 8.360 nan 0.000 0.395 383 A N 4.035 126.601 122.820 -0.423 0.000 2.249 383 A HA 0.200 4.518 4.320 -0.003 0.000 0.281 383 A C 0.896 178.353 177.584 -0.212 0.000 1.127 383 A CA -0.230 51.661 52.037 -0.242 0.000 0.833 383 A CB 0.531 19.413 19.000 -0.196 0.000 1.140 383 A HN 0.866 nan 8.150 nan 0.000 0.502 384 K N -1.371 118.942 120.400 -0.146 0.000 2.211 384 K HA -0.055 4.263 4.320 -0.003 0.000 0.203 384 K C 0.138 176.663 176.600 -0.125 0.000 1.050 384 K CA 0.534 56.751 56.287 -0.116 0.000 0.945 384 K CB -0.286 32.163 32.500 -0.085 0.000 0.732 384 K HN 0.469 nan 8.250 nan 0.000 0.451 385 L N 2.448 123.582 121.223 -0.149 0.000 2.325 385 L HA 0.118 4.456 4.340 -0.003 0.000 0.284 385 L C -0.634 176.136 176.870 -0.167 0.000 1.089 385 L CA -0.069 54.679 54.840 -0.152 0.000 0.836 385 L CB 0.507 42.459 42.059 -0.179 0.000 1.184 385 L HN -0.236 nan 8.230 nan 0.000 0.444 386 K N 3.849 124.171 120.400 -0.130 0.000 2.484 386 K HA 0.426 4.744 4.320 -0.003 0.000 0.280 386 K C 1.075 177.617 176.600 -0.098 0.000 1.013 386 K CA 1.176 57.395 56.287 -0.114 0.000 1.029 386 K CB 0.268 32.753 32.500 -0.026 0.000 0.902 386 K HN 0.836 nan 8.250 nan 0.000 0.481 387 G N 1.977 110.685 108.800 -0.155 0.000 2.195 387 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.246 387 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.246 387 G C -0.487 174.453 174.900 0.067 0.000 0.984 387 G CA 0.158 45.213 45.100 -0.074 0.000 0.633 387 G HN 0.497 nan 8.290 nan 0.000 0.525 388 L N 1.262 122.431 121.223 -0.090 0.000 2.272 388 L HA 0.874 5.212 4.340 -0.003 0.000 0.289 388 L C -0.573 176.198 176.870 -0.164 0.000 1.032 388 L CA -1.287 53.526 54.840 -0.046 0.000 0.810 388 L CB 0.421 42.410 42.059 -0.117 0.000 1.205 388 L HN -0.000 nan 8.230 nan 0.000 0.422 389 F N 2.602 122.428 119.950 -0.208 0.000 2.575 389 F HA 0.785 5.310 4.527 -0.002 0.000 0.330 389 F C 0.405 176.041 175.800 -0.273 0.000 1.056 389 F CA -0.536 57.314 58.000 -0.251 0.000 0.964 389 F CB 2.205 41.001 39.000 -0.342 0.000 1.258 389 F HN 0.461 nan 8.300 nan 0.000 0.484 390 S N 0.375 116.034 115.700 -0.068 0.000 2.541 390 S HA 0.901 5.369 4.470 -0.003 0.000 0.271 390 S C -1.581 172.913 174.600 -0.176 0.000 1.133 390 S CA -0.296 57.829 58.200 -0.126 0.000 0.876 390 S CB 1.364 64.502 63.200 -0.103 0.000 1.105 390 S HN 1.054 nan 8.310 nan 0.000 0.470 391 A N 1.960 124.668 122.820 -0.186 0.000 2.594 391 A HA 0.960 5.278 4.320 -0.003 0.000 0.295 391 A C 0.347 177.845 177.584 -0.144 0.000 1.071 391 A CA 0.074 51.965 52.037 -0.243 0.000 0.685 391 A CB 0.685 19.522 19.000 -0.271 0.000 1.285 391 A HN 2.419 nan 8.150 nan 0.000 0.405 392 G N 0.180 108.911 108.800 -0.116 0.000 2.615 392 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.218 392 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.218 392 G C 0.649 175.576 174.900 0.044 0.000 1.339 392 G CA 0.706 45.801 45.100 -0.008 0.000 0.884 392 G HN 1.324 nan 8.290 nan 0.000 0.559 393 E N -0.053 120.179 120.200 0.054 0.000 2.204 393 E HA 0.021 4.369 4.350 -0.003 0.000 0.195 393 E C 2.707 179.254 176.600 -0.088 0.000 0.990 393 E CA 1.761 58.143 56.400 -0.029 0.000 0.821 393 E CB -0.378 29.245 29.700 -0.129 0.000 0.750 393 E HN 1.007 nan 8.360 nan 0.000 0.477 394 A N 0.522 123.313 122.820 -0.049 0.000 2.121 394 A HA 0.188 4.506 4.320 -0.003 0.000 0.218 394 A C 1.128 178.704 177.584 -0.014 0.000 1.154 394 A CA 0.934 52.952 52.037 -0.032 0.000 0.679 394 A CB -0.198 18.779 19.000 -0.040 0.000 0.795 394 A HN 0.321 nan 8.150 nan 0.000 0.458 395 A N -1.967 120.847 122.820 -0.009 0.000 2.261 395 A HA 0.526 4.844 4.320 -0.003 0.000 0.323 395 A C -0.071 177.554 177.584 0.068 0.000 1.107 395 A CA -0.021 52.021 52.037 0.010 0.000 0.883 395 A CB 0.710 19.694 19.000 -0.028 0.000 1.251 395 A HN 0.731 nan 8.150 nan 0.000 0.502 396 C N 0.606 119.957 119.300 0.085 0.000 3.335 396 C HA 0.382 4.840 4.460 -0.003 0.000 0.217 396 C C 0.545 175.641 174.990 0.177 0.000 1.330 396 C CA -0.831 58.253 59.018 0.111 0.000 1.470 396 C CB -1.609 26.163 27.740 0.053 0.000 1.806 396 C HN 0.903 nan 8.230 nan 0.000 0.468 397 W N 2.413 123.704 121.300 -0.015 0.000 2.436 397 W HA 0.159 4.818 4.660 -0.003 0.000 0.284 397 W C 0.886 177.394 176.519 -0.019 0.000 1.225 397 W CA 1.726 59.063 57.345 -0.013 0.000 1.271 397 W CB -0.223 29.226 29.460 -0.018 0.000 1.114 397 W HN 0.702 nan 8.180 nan 0.000 0.559 398 D N -0.546 119.947 120.400 0.155 0.000 3.241 398 D HA -0.228 4.410 4.640 -0.003 0.000 0.248 398 D C 0.721 176.929 176.300 -0.153 0.000 1.093 398 D CA 1.264 55.264 54.000 0.001 0.000 0.940 398 D CB -1.297 39.517 40.800 0.023 0.000 0.980 398 D HN 0.439 nan 8.370 nan 0.000 0.421 399 M N -1.625 117.793 119.600 -0.303 0.000 2.337 399 M HA 0.231 4.709 4.480 -0.003 0.000 0.256 399 M C 0.989 177.044 176.300 -0.409 0.000 1.075 399 M CA 0.130 55.167 55.300 -0.438 0.000 1.024 399 M CB 0.452 32.681 32.600 -0.619 0.000 1.429 399 M HN 0.056 nan 8.290 nan 0.000 0.497 400 H N 0.985 120.009 119.070 -0.077 0.000 2.604 400 H HA 0.425 4.979 4.556 -0.003 0.000 0.273 400 H C 1.625 176.935 175.328 -0.029 0.000 0.971 400 H CA 0.735 56.746 56.048 -0.062 0.000 1.249 400 H CB -0.013 29.753 29.762 0.007 0.000 1.449 400 H HN 0.521 nan 8.280 nan 0.000 0.512 401 G N 1.502 110.352 108.800 0.083 0.000 2.622 401 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.307 401 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.307 401 G C 0.358 175.272 174.900 0.024 0.000 1.226 401 G CA 0.700 45.861 45.100 0.103 0.000 0.997 401 G HN 0.344 nan 8.290 nan 0.000 0.551 402 F N 2.676 122.693 119.950 0.111 0.000 2.639 402 F HA 0.440 4.966 4.527 -0.003 0.000 0.300 402 F C 1.116 176.990 175.800 0.123 0.000 1.109 402 F CA 0.399 58.476 58.000 0.129 0.000 1.335 402 F CB 0.282 39.369 39.000 0.145 0.000 1.014 402 F HN 0.356 nan 8.300 nan 0.000 0.537 403 N N 0.521 119.336 118.700 0.192 0.000 3.127 403 N HA 0.036 4.774 4.740 -0.003 0.000 0.239 403 N C -1.019 174.510 175.510 0.032 0.000 1.200 403 N CA -0.594 52.524 53.050 0.113 0.000 0.924 403 N CB 1.093 39.667 38.487 0.145 0.000 1.583 403 N HN -0.100 nan 8.380 nan 0.000 0.645 404 R N 4.263 124.735 120.500 -0.047 0.000 2.438 404 R HA 0.305 4.643 4.340 -0.003 0.000 0.287 404 R C -0.863 175.325 176.300 -0.186 0.000 1.077 404 R CA 0.003 55.991 56.100 -0.187 0.000 1.034 404 R CB 0.574 30.480 30.300 -0.657 0.000 0.993 404 R HN 0.523 nan 8.270 nan 0.000 0.459 405 L N 2.978 124.129 121.223 -0.120 0.000 2.380 405 L HA 0.206 4.544 4.340 -0.003 0.000 0.273 405 L C 0.919 177.703 176.870 -0.142 0.000 1.138 405 L CA -0.177 54.594 54.840 -0.114 0.000 0.832 405 L CB 1.030 43.083 42.059 -0.010 0.000 1.124 405 L HN 0.848 nan 8.230 nan 0.000 0.454 406 G N 1.573 110.248 108.800 -0.209 0.000 2.313 406 G HA2 0.352 4.310 3.960 -0.003 0.000 0.250 406 G HA3 0.352 4.310 3.960 -0.003 0.000 0.250 406 G C 0.892 175.831 174.900 0.065 0.000 1.281 406 G CA 0.491 45.463 45.100 -0.212 0.000 0.917 406 G HN 1.088 nan 8.290 nan 0.000 0.501 407 G N 1.882 110.858 108.800 0.293 0.000 2.194 407 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.236 407 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.236 407 G C 1.026 176.063 174.900 0.228 0.000 0.987 407 G CA 0.514 45.817 45.100 0.339 0.000 0.635 407 G HN 0.693 nan 8.290 nan 0.000 0.520 408 N N 0.271 119.055 118.700 0.139 0.000 2.424 408 N HA 0.034 4.772 4.740 -0.003 0.000 0.178 408 N C 2.376 177.922 175.510 0.061 0.000 1.060 408 N CA 0.968 54.112 53.050 0.157 0.000 0.901 408 N CB 0.039 38.573 38.487 0.078 0.000 0.979 408 N HN 0.560 nan 8.380 nan 0.000 0.451 409 S N 0.398 116.046 115.700 -0.088 0.000 2.377 409 S HA -0.075 4.393 4.470 -0.003 0.000 0.223 409 S C 2.263 176.903 174.600 0.067 0.000 1.030 409 S CA 0.868 58.994 58.200 -0.123 0.000 0.970 409 S CB -0.730 62.111 63.200 -0.598 0.000 0.830 409 S HN 0.192 nan 8.310 nan 0.000 0.473 410 V N -0.167 119.799 119.914 0.087 0.000 2.667 410 V HA 0.000 4.118 4.120 -0.003 0.000 0.252 410 V C 2.472 178.677 176.094 0.185 0.000 1.065 410 V CA 1.711 64.087 62.300 0.126 0.000 1.083 410 V CB -1.230 30.663 31.823 0.117 0.000 0.692 410 V HN 0.489 nan 8.190 nan 0.000 0.468 411 S N 0.343 116.188 115.700 0.242 0.000 2.355 411 S HA -0.257 4.211 4.470 -0.003 0.000 0.222 411 S C 2.111 176.968 174.600 0.428 0.000 1.031 411 S CA 1.879 60.300 58.200 0.368 0.000 0.993 411 S CB -0.399 63.130 63.200 0.547 0.000 0.859 411 S HN 0.845 nan 8.310 nan 0.000 0.453 412 E N 0.554 120.935 120.200 0.302 0.000 2.077 412 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 412 E C 2.115 178.822 176.600 0.178 0.000 0.989 412 E CA 1.062 57.600 56.400 0.230 0.000 0.800 412 E CB -0.437 29.329 29.700 0.111 0.000 0.746 412 E HN 0.551 nan 8.360 nan 0.000 0.452 413 A N 0.729 123.637 122.820 0.146 0.000 1.873 413 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 413 A C 2.433 180.060 177.584 0.072 0.000 1.193 413 A CA 2.007 54.096 52.037 0.087 0.000 0.629 413 A CB -0.877 18.180 19.000 0.095 0.000 0.826 413 A HN 0.251 nan 8.150 nan 0.000 0.447 414 V N -0.758 119.225 119.914 0.115 0.000 2.379 414 V HA -0.177 3.941 4.120 -0.003 0.000 0.245 414 V C 2.547 178.684 176.094 0.071 0.000 1.044 414 V CA 1.728 64.088 62.300 0.099 0.000 1.036 414 V CB -0.701 31.194 31.823 0.121 0.000 0.664 414 V HN 0.360 nan 8.190 nan 0.000 0.453 415 V N 0.481 120.474 119.914 0.132 0.000 2.295 415 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 415 V C 2.739 178.877 176.094 0.074 0.000 1.049 415 V CA 2.099 64.478 62.300 0.131 0.000 1.024 415 V CB -1.072 30.965 31.823 0.357 0.000 0.648 415 V HN 0.549 nan 8.190 nan 0.000 0.447 416 A N 0.426 123.233 122.820 -0.021 0.000 1.933 416 A HA -0.087 4.231 4.320 -0.003 0.000 0.218 416 A C 2.420 179.886 177.584 -0.197 0.000 1.175 416 A CA 1.863 53.669 52.037 -0.385 0.000 0.628 416 A CB -1.229 17.379 19.000 -0.654 0.000 0.814 416 A HN 0.538 nan 8.150 nan 0.000 0.444 417 G N -0.450 108.298 108.800 -0.087 0.000 2.440 417 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.218 417 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.218 417 G C 1.628 176.539 174.900 0.020 0.000 1.154 417 G CA 1.377 46.459 45.100 -0.029 0.000 0.767 417 G HN 0.499 nan 8.290 nan 0.000 0.552 418 M N -0.252 119.354 119.600 0.010 0.000 2.098 418 M HA 0.138 4.616 4.480 -0.003 0.000 0.262 418 M C 2.578 178.945 176.300 0.112 0.000 1.072 418 M CA 1.186 56.504 55.300 0.031 0.000 1.133 418 M CB -0.314 32.152 32.600 -0.224 0.000 1.344 418 M HN 0.153 nan 8.290 nan 0.000 0.414 419 I N -0.514 120.091 120.570 0.059 0.000 2.133 419 I HA -0.219 3.949 4.170 -0.003 0.000 0.238 419 I C 2.309 178.542 176.117 0.194 0.000 1.074 419 I CA 1.047 62.458 61.300 0.186 0.000 1.342 419 I CB -0.431 37.783 38.000 0.358 0.000 1.053 419 I HN 0.055 nan 8.210 nan 0.000 0.404 420 V N 1.293 121.284 119.914 0.128 0.000 2.490 420 V HA -0.195 3.923 4.120 -0.003 0.000 0.250 420 V C 2.568 178.745 176.094 0.137 0.000 1.061 420 V CA 1.983 64.382 62.300 0.164 0.000 1.064 420 V CB -1.430 30.343 31.823 -0.083 0.000 0.670 420 V HN 0.601 nan 8.190 nan 0.000 0.461 421 G N -0.378 108.476 108.800 0.090 0.000 2.440 421 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.218 421 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.218 421 G C 1.505 176.477 174.900 0.120 0.000 1.154 421 G CA 0.685 45.863 45.100 0.129 0.000 0.767 421 G HN 0.464 nan 8.290 nan 0.000 0.552 422 E N 0.279 120.521 120.200 0.070 0.000 2.031 422 E HA -0.097 4.251 4.350 -0.003 0.000 0.193 422 E C 2.287 178.860 176.600 -0.044 0.000 0.994 422 E CA 0.852 57.229 56.400 -0.038 0.000 0.800 422 E CB -0.470 29.141 29.700 -0.148 0.000 0.752 422 E HN 0.558 nan 8.360 nan 0.000 0.447 423 Y N -0.198 120.180 120.300 0.129 0.000 2.224 423 Y HA -0.174 4.375 4.550 -0.003 0.000 0.289 423 Y C 2.175 178.085 175.900 0.017 0.000 1.146 423 Y CA 0.789 58.969 58.100 0.133 0.000 1.182 423 Y CB -0.638 37.954 38.460 0.220 0.000 0.983 423 Y HN 0.061 nan 8.280 nan 0.000 0.524 424 F N 0.367 120.183 119.950 -0.224 0.000 2.146 424 F HA -0.122 4.403 4.527 -0.003 0.000 0.298 424 F C 2.291 177.928 175.800 -0.271 0.000 1.096 424 F CA 0.992 58.571 58.000 -0.701 0.000 1.275 424 F CB -0.836 37.778 39.000 -0.644 0.000 1.008 424 F HN -0.032 nan 8.300 nan 0.000 0.480 425 A N 0.018 122.718 122.820 -0.200 0.000 1.877 425 A HA -0.252 4.066 4.320 -0.003 0.000 0.216 425 A C 2.284 179.775 177.584 -0.155 0.000 1.186 425 A CA 1.814 53.712 52.037 -0.231 0.000 0.620 425 A CB -1.117 17.826 19.000 -0.093 0.000 0.822 425 A HN 0.572 nan 8.150 nan 0.000 0.443 426 E N -0.982 119.193 120.200 -0.043 0.000 2.085 426 E HA -0.317 4.031 4.350 -0.003 0.000 0.194 426 E C 1.873 178.486 176.600 0.022 0.000 0.994 426 E CA 1.625 58.036 56.400 0.018 0.000 0.801 426 E CB -0.310 29.457 29.700 0.111 0.000 0.743 426 E HN 0.847 nan 8.360 nan 0.000 0.453 427 H N -0.306 118.747 119.070 -0.028 0.000 2.321 427 H HA -0.123 4.431 4.556 -0.003 0.000 0.300 427 H C 2.082 177.369 175.328 -0.069 0.000 1.087 427 H CA 2.405 58.465 56.048 0.020 0.000 1.319 427 H CB -0.510 29.329 29.762 0.128 0.000 1.379 427 H HN 0.251 nan 8.280 nan 0.000 0.501 428 C N 0.628 119.782 119.300 -0.242 0.000 2.422 428 C HA 0.032 4.490 4.460 -0.003 0.000 0.279 428 C C 3.089 177.954 174.990 -0.208 0.000 1.305 428 C CA 0.937 59.785 59.018 -0.283 0.000 1.757 428 C CB -1.310 26.185 27.740 -0.408 0.000 1.962 428 C HN 0.810 nan 8.230 nan 0.000 0.499 429 A N 0.858 123.579 122.820 -0.165 0.000 1.930 429 A HA -0.115 4.203 4.320 -0.003 0.000 0.215 429 A C 1.806 179.338 177.584 -0.087 0.000 1.176 429 A CA 1.556 53.531 52.037 -0.102 0.000 0.632 429 A CB -0.576 18.379 19.000 -0.076 0.000 0.819 429 A HN 0.785 nan 8.150 nan 0.000 0.445 430 N N -1.548 117.092 118.700 -0.101 0.000 2.405 430 N HA 0.021 4.759 4.740 -0.003 0.000 0.175 430 N C 0.576 176.028 175.510 -0.097 0.000 1.051 430 N CA 0.397 53.404 53.050 -0.072 0.000 0.899 430 N CB 0.203 38.671 38.487 -0.030 0.000 1.000 430 N HN 0.316 nan 8.380 nan 0.000 0.451 431 T N 0.622 115.054 114.554 -0.203 0.000 2.868 431 T HA 0.134 4.482 4.350 -0.003 0.000 0.292 431 T C -0.760 173.889 174.700 -0.085 0.000 1.028 431 T CA -0.113 61.875 62.100 -0.187 0.000 1.059 431 T CB 0.764 69.367 68.868 -0.442 0.000 0.991 431 T HN -0.100 nan 8.240 nan 0.000 0.531 432 Q N 2.373 122.162 119.800 -0.018 0.000 2.321 432 Q HA 0.539 4.877 4.340 -0.003 0.000 0.270 432 Q C -1.099 174.934 176.000 0.055 0.000 1.032 432 Q CA -0.529 55.281 55.803 0.013 0.000 0.784 432 Q CB 2.111 30.854 28.738 0.007 0.000 1.264 432 Q HN 0.493 nan 8.270 nan 0.000 0.448 433 V N 1.668 121.620 119.914 0.062 0.000 2.769 433 V HA 0.353 4.471 4.120 -0.003 0.000 0.312 433 V C -0.403 175.661 176.094 -0.051 0.000 1.058 433 V CA -0.677 61.664 62.300 0.067 0.000 0.952 433 V CB 2.159 34.061 31.823 0.131 0.000 1.019 433 V HN 0.649 nan 8.190 nan 0.000 0.445 434 D N 3.853 124.162 120.400 -0.152 0.000 2.472 434 D HA 0.301 4.939 4.640 -0.003 0.000 0.234 434 D C -0.695 175.382 176.300 -0.371 0.000 1.088 434 D CA -0.258 53.633 54.000 -0.181 0.000 0.882 434 D CB 0.916 41.661 40.800 -0.092 0.000 1.037 434 D HN 0.366 nan 8.370 nan 0.000 0.520 435 L N 3.823 124.882 121.223 -0.274 0.000 2.312 435 L HA 0.266 4.604 4.340 -0.003 0.000 0.287 435 L C 0.678 177.457 176.870 -0.152 0.000 1.091 435 L CA -0.320 54.358 54.840 -0.270 0.000 0.846 435 L CB 0.599 42.575 42.059 -0.137 0.000 1.219 435 L HN 0.148 nan 8.230 nan 0.000 0.439 436 E N 1.317 121.434 120.200 -0.138 0.000 2.167 436 E HA 0.076 4.424 4.350 -0.003 0.000 0.284 436 E C 1.013 177.604 176.600 -0.015 0.000 1.016 436 E CA -0.178 56.189 56.400 -0.054 0.000 0.817 436 E CB 1.362 31.048 29.700 -0.024 0.000 1.080 436 E HN 0.619 nan 8.360 nan 0.000 0.397 437 T N 0.647 115.195 114.554 -0.009 0.000 2.881 437 T HA -0.237 4.111 4.350 -0.003 0.000 0.270 437 T C 1.696 176.413 174.700 0.028 0.000 1.068 437 T CA 1.008 63.113 62.100 0.009 0.000 1.131 437 T CB 0.038 68.906 68.868 0.001 0.000 0.871 437 T HN 0.356 nan 8.240 nan 0.000 0.479 438 K N 0.982 121.396 120.400 0.024 0.000 2.057 438 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 438 K C 2.284 178.919 176.600 0.060 0.000 1.049 438 K CA 1.758 58.064 56.287 0.031 0.000 0.931 438 K CB -0.494 32.019 32.500 0.022 0.000 0.714 438 K HN 0.378 nan 8.250 nan 0.000 0.440 439 T N 1.930 116.538 114.554 0.090 0.000 2.737 439 T HA -0.058 4.290 4.350 -0.003 0.000 0.265 439 T C 1.822 176.683 174.700 0.268 0.000 1.038 439 T CA 1.243 63.453 62.100 0.183 0.000 1.144 439 T CB -0.125 68.862 68.868 0.198 0.000 0.866 439 T HN 0.151 nan 8.240 nan 0.000 0.434 440 L N 0.778 122.101 121.223 0.167 0.000 2.012 440 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 440 L C 2.720 179.686 176.870 0.160 0.000 1.073 440 L CA 1.586 56.520 54.840 0.158 0.000 0.748 440 L CB -0.682 41.425 42.059 0.080 0.000 0.891 440 L HN 0.330 nan 8.230 nan 0.000 0.431 441 E N 0.149 120.410 120.200 0.101 0.000 2.110 441 E HA -0.261 4.087 4.350 -0.003 0.000 0.193 441 E C 2.197 178.833 176.600 0.061 0.000 0.988 441 E CA 1.149 57.590 56.400 0.069 0.000 0.804 441 E CB -0.016 29.707 29.700 0.038 0.000 0.745 441 E HN 0.336 nan 8.360 nan 0.000 0.458 442 K N 0.361 120.793 120.400 0.053 0.000 2.026 442 K HA -0.168 4.150 4.320 -0.003 0.000 0.208 442 K C 1.862 178.405 176.600 -0.094 0.000 1.048 442 K CA 1.332 57.589 56.287 -0.051 0.000 0.929 442 K CB -0.131 32.293 32.500 -0.126 0.000 0.713 442 K HN 0.020 nan 8.250 nan 0.000 0.439 443 F N 0.582 120.531 119.950 -0.002 0.000 2.146 443 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 443 F C 2.299 178.107 175.800 0.013 0.000 1.096 443 F CA 0.906 58.908 58.000 0.002 0.000 1.275 443 F CB -0.373 38.634 39.000 0.012 0.000 1.008 443 F HN -0.160 nan 8.300 nan 0.000 0.480 444 V N 0.126 120.161 119.914 0.200 0.000 2.295 444 V HA -0.293 3.825 4.120 -0.003 0.000 0.246 444 V C 2.208 178.346 176.094 0.073 0.000 1.049 444 V CA 1.876 64.249 62.300 0.122 0.000 1.024 444 V CB -0.585 31.294 31.823 0.094 0.000 0.648 444 V HN 0.262 nan 8.190 nan 0.000 0.447 445 K N 0.192 120.621 120.400 0.049 0.000 2.097 445 K HA -0.095 4.223 4.320 -0.003 0.000 0.206 445 K C 2.234 178.843 176.600 0.016 0.000 1.049 445 K CA 1.350 57.651 56.287 0.025 0.000 0.933 445 K CB -0.623 31.882 32.500 0.009 0.000 0.717 445 K HN 0.559 nan 8.250 nan 0.000 0.442 446 G N 1.067 109.863 108.800 -0.006 0.000 2.422 446 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.218 446 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.218 446 G C 1.441 176.362 174.900 0.036 0.000 1.146 446 G CA 0.470 45.554 45.100 -0.027 0.000 0.769 446 G HN 0.170 nan 8.290 nan 0.000 0.547 447 Q N 0.268 120.108 119.800 0.067 0.000 2.187 447 Q HA 0.022 4.360 4.340 -0.003 0.000 0.199 447 Q C 2.390 178.443 176.000 0.088 0.000 0.957 447 Q CA 0.783 56.651 55.803 0.108 0.000 0.857 447 Q CB -0.134 28.655 28.738 0.085 0.000 0.929 447 Q HN 0.647 nan 8.270 nan 0.000 0.453 448 E N 0.718 120.952 120.200 0.057 0.000 2.106 448 E HA -0.101 4.247 4.350 -0.003 0.000 0.192 448 E C 1.884 178.511 176.600 0.044 0.000 0.984 448 E CA 0.889 57.312 56.400 0.038 0.000 0.806 448 E CB -0.008 29.710 29.700 0.031 0.000 0.750 448 E HN 0.291 nan 8.360 nan 0.000 0.458 449 A N 0.875 123.731 122.820 0.059 0.000 1.898 449 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 449 A C 2.026 179.680 177.584 0.116 0.000 1.181 449 A CA 1.148 53.223 52.037 0.063 0.000 0.620 449 A CB -0.639 18.389 19.000 0.046 0.000 0.819 449 A HN 0.340 nan 8.150 nan 0.000 0.442 450 Y N 0.283 120.570 120.300 -0.023 0.000 2.145 450 Y HA -0.212 4.336 4.550 -0.004 0.000 0.286 450 Y C 2.308 178.201 175.900 -0.012 0.000 1.145 450 Y CA 1.813 59.900 58.100 -0.022 0.000 1.148 450 Y CB -0.451 37.988 38.460 -0.035 0.000 0.981 450 Y HN 0.215 nan 8.280 nan 0.000 0.507 451 M N 0.389 119.935 119.600 -0.090 0.000 2.108 451 M HA -0.241 4.237 4.480 -0.003 0.000 0.261 451 M C 2.237 178.484 176.300 -0.089 0.000 1.066 451 M CA 1.771 56.974 55.300 -0.163 0.000 1.107 451 M CB -1.236 31.312 32.600 -0.086 0.000 1.356 451 M HN 0.245 nan 8.290 nan 0.000 0.406 452 K N 0.350 120.734 120.400 -0.027 0.000 2.057 452 K HA -0.139 4.179 4.320 -0.003 0.000 0.207 452 K C 2.159 178.752 176.600 -0.011 0.000 1.049 452 K CA 1.855 58.136 56.287 -0.011 0.000 0.931 452 K CB 0.031 32.537 32.500 0.009 0.000 0.714 452 K HN 0.410 nan 8.250 nan 0.000 0.440 453 S N 0.797 116.501 115.700 0.007 0.000 2.382 453 S HA -0.139 4.329 4.470 -0.003 0.000 0.228 453 S C 2.026 176.616 174.600 -0.016 0.000 1.027 453 S CA 0.988 59.199 58.200 0.020 0.000 0.991 453 S CB -0.571 62.678 63.200 0.083 0.000 0.823 453 S HN 0.291 nan 8.310 nan 0.000 0.469 454 L N 0.860 122.036 121.223 -0.079 0.000 2.056 454 L HA -0.011 4.327 4.340 -0.003 0.000 0.207 454 L C 2.718 179.546 176.870 -0.070 0.000 1.078 454 L CA 0.955 55.731 54.840 -0.106 0.000 0.749 454 L CB -0.638 41.296 42.059 -0.208 0.000 0.901 454 L HN 0.250 nan 8.230 nan 0.000 0.433 455 V N -0.206 119.672 119.914 -0.060 0.000 2.626 455 V HA -0.203 3.915 4.120 -0.003 0.000 0.252 455 V C 2.012 178.090 176.094 -0.027 0.000 1.067 455 V CA 1.566 63.841 62.300 -0.041 0.000 1.081 455 V CB -0.351 31.453 31.823 -0.032 0.000 0.686 455 V HN 0.474 nan 8.190 nan 0.000 0.468 456 E N -0.604 119.584 120.200 -0.020 0.000 2.472 456 E HA 0.093 4.441 4.350 -0.003 0.000 0.196 456 E C 1.042 177.636 176.600 -0.010 0.000 1.033 456 E CA -0.058 56.335 56.400 -0.011 0.000 0.886 456 E CB 0.369 30.067 29.700 -0.004 0.000 0.944 456 E HN 0.412 nan 8.360 nan 0.000 0.492 457 S N 1.073 116.764 115.700 -0.015 0.000 2.558 457 S HA -0.043 4.425 4.470 -0.003 0.000 0.293 457 S C 0.654 175.246 174.600 -0.013 0.000 1.292 457 S CA 0.202 58.395 58.200 -0.013 0.000 1.063 457 S CB 0.475 63.663 63.200 -0.020 0.000 0.831 457 S HN 0.045 nan 8.310 nan 0.000 0.499 458 K N 3.264 123.658 120.400 -0.009 0.000 2.397 458 K HA 0.260 4.578 4.320 -0.003 0.000 0.202 458 K C 1.063 177.657 176.600 -0.010 0.000 1.022 458 K CA 0.121 56.403 56.287 -0.008 0.000 1.141 458 K CB 0.274 32.771 32.500 -0.005 0.000 0.857 458 K HN 0.675 nan 8.250 nan 0.000 0.514 459 G N 0.525 109.317 108.800 -0.014 0.000 2.647 459 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.234 459 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.234 459 G C 0.748 175.640 174.900 -0.014 0.000 1.252 459 G CA 0.120 45.211 45.100 -0.016 0.000 0.846 459 G HN 0.297 nan 8.290 nan 0.000 0.589 460 T N -1.943 112.604 114.554 -0.012 0.000 3.044 460 T HA 0.231 4.579 4.350 -0.003 0.000 0.260 460 T C 0.466 175.162 174.700 -0.007 0.000 1.019 460 T CA -0.230 61.865 62.100 -0.007 0.000 0.921 460 T CB 0.354 69.220 68.868 -0.003 0.000 1.053 460 T HN 0.393 nan 8.240 nan 0.000 0.533 461 E N 2.610 122.801 120.200 -0.015 0.000 2.390 461 E HA 0.183 4.531 4.350 -0.003 0.000 0.261 461 E C -0.688 175.900 176.600 -0.020 0.000 1.076 461 E CA -0.101 56.290 56.400 -0.015 0.000 0.905 461 E CB 0.774 30.459 29.700 -0.025 0.000 0.984 461 E HN 0.382 nan 8.360 nan 0.000 0.427 462 D N 2.303 122.699 120.400 -0.008 0.000 2.280 462 D HA 0.040 4.678 4.640 -0.003 0.000 0.236 462 D C 0.832 177.106 176.300 -0.044 0.000 1.082 462 D CA -0.428 53.571 54.000 -0.001 0.000 0.834 462 D CB 1.747 42.580 40.800 0.054 0.000 1.100 462 D HN 0.131 nan 8.370 nan 0.000 0.486 463 V N 5.133 124.955 119.914 -0.153 0.000 2.392 463 V HA -0.251 3.867 4.120 -0.003 0.000 0.249 463 V C 1.616 177.547 176.094 -0.272 0.000 1.059 463 V CA 1.709 63.844 62.300 -0.274 0.000 1.051 463 V CB -0.540 31.006 31.823 -0.462 0.000 0.658 463 V HN 0.526 nan 8.190 nan 0.000 0.455 464 F N 0.608 120.544 119.950 -0.023 0.000 2.186 464 F HA -0.042 4.483 4.527 -0.004 0.000 0.299 464 F C 2.381 178.176 175.800 -0.007 0.000 1.090 464 F CA 1.690 59.679 58.000 -0.018 0.000 1.307 464 F CB -0.611 38.378 39.000 -0.018 0.000 1.019 464 F HN 0.118 nan 8.300 nan 0.000 0.489 465 K N 0.196 120.693 120.400 0.161 0.000 2.097 465 K HA -0.100 4.218 4.320 -0.003 0.000 0.205 465 K C 2.056 178.693 176.600 0.062 0.000 1.050 465 K CA 1.323 57.669 56.287 0.098 0.000 0.938 465 K CB -0.303 32.241 32.500 0.073 0.000 0.718 465 K HN 0.275 nan 8.250 nan 0.000 0.442 466 I N 1.089 121.678 120.570 0.032 0.000 2.286 466 I HA -0.256 3.912 4.170 -0.003 0.000 0.245 466 I C 2.521 178.650 176.117 0.021 0.000 1.104 466 I CA 1.090 62.400 61.300 0.016 0.000 1.397 466 I CB -0.130 37.864 38.000 -0.011 0.000 1.072 466 I HN 0.113 nan 8.210 nan 0.000 0.417 467 K N 1.433 121.842 120.400 0.016 0.000 2.057 467 K HA -0.175 4.143 4.320 -0.003 0.000 0.207 467 K C 1.713 178.343 176.600 0.050 0.000 1.049 467 K CA 1.844 58.145 56.287 0.024 0.000 0.931 467 K CB -0.117 32.396 32.500 0.022 0.000 0.714 467 K HN 0.344 nan 8.250 nan 0.000 0.440 468 N N -0.272 118.474 118.700 0.076 0.000 2.244 468 N HA -0.154 4.584 4.740 -0.003 0.000 0.183 468 N C 1.804 177.349 175.510 0.058 0.000 1.016 468 N CA 0.604 53.698 53.050 0.073 0.000 0.866 468 N CB -0.015 38.523 38.487 0.084 0.000 0.980 468 N HN 0.056 nan 8.380 nan 0.000 0.430 469 R N 1.622 122.153 120.500 0.052 0.000 2.090 469 R HA 0.043 4.381 4.340 -0.003 0.000 0.228 469 R C 2.052 178.375 176.300 0.038 0.000 1.110 469 R CA 1.064 57.192 56.100 0.047 0.000 0.973 469 R CB -0.488 29.838 30.300 0.043 0.000 0.869 469 R HN 0.250 nan 8.270 nan 0.000 0.440 470 M N 0.354 119.971 119.600 0.028 0.000 2.108 470 M HA -0.218 4.260 4.480 -0.003 0.000 0.261 470 M C 1.348 177.642 176.300 -0.010 0.000 1.066 470 M CA 1.998 57.303 55.300 0.009 0.000 1.107 470 M CB -0.099 32.503 32.600 0.004 0.000 1.356 470 M HN 0.064 nan 8.290 nan 0.000 0.406 471 K N 0.038 120.443 120.400 0.008 0.000 2.097 471 K HA -0.134 4.184 4.320 -0.003 0.000 0.205 471 K C 1.543 178.169 176.600 0.044 0.000 1.050 471 K CA 1.536 57.831 56.287 0.014 0.000 0.938 471 K CB -0.263 32.266 32.500 0.048 0.000 0.718 471 K HN 0.420 nan 8.250 nan 0.000 0.442 472 D N 0.671 121.106 120.400 0.058 0.000 2.117 472 D HA -0.102 4.536 4.640 -0.003 0.000 0.198 472 D C 2.042 178.386 176.300 0.074 0.000 0.982 472 D CA 0.907 54.955 54.000 0.080 0.000 0.828 472 D CB -0.186 40.661 40.800 0.077 0.000 0.967 472 D HN -0.083 nan 8.370 nan 0.000 0.464 473 V N 1.393 121.335 119.914 0.048 0.000 2.332 473 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 473 V C 2.480 178.592 176.094 0.030 0.000 1.055 473 V CA 1.211 63.538 62.300 0.045 0.000 1.038 473 V CB -0.322 31.520 31.823 0.032 0.000 0.651 473 V HN 0.205 nan 8.190 nan 0.000 0.450 474 M N -0.763 118.810 119.600 -0.046 0.000 2.132 474 M HA -0.131 4.347 4.480 -0.003 0.000 0.263 474 M C 2.037 178.369 176.300 0.053 0.000 1.065 474 M CA 1.607 56.799 55.300 -0.180 0.000 1.122 474 M CB -1.323 30.909 32.600 -0.612 0.000 1.365 474 M HN 0.349 nan 8.290 nan 0.000 0.411 475 D N 0.611 121.120 120.400 0.182 0.000 2.117 475 D HA -0.141 4.497 4.640 -0.003 0.000 0.198 475 D C 1.472 177.913 176.300 0.235 0.000 0.982 475 D CA 1.160 55.368 54.000 0.347 0.000 0.828 475 D CB -0.033 40.943 40.800 0.293 0.000 0.967 475 D HN 0.301 nan 8.370 nan 0.000 0.464 476 D N 0.136 120.632 120.400 0.160 0.000 2.183 476 D HA -0.051 4.587 4.640 -0.003 0.000 0.203 476 D C 1.396 177.765 176.300 0.114 0.000 0.969 476 D CA 0.753 54.828 54.000 0.125 0.000 0.842 476 D CB -0.046 40.822 40.800 0.114 0.000 0.957 476 D HN 0.261 nan 8.370 nan 0.000 0.484 477 N N -0.411 118.369 118.700 0.134 0.000 2.210 477 N HA 0.032 4.770 4.740 -0.003 0.000 0.203 477 N C 0.352 175.956 175.510 0.158 0.000 1.175 477 N CA 0.193 53.327 53.050 0.139 0.000 0.894 477 N CB 2.163 40.745 38.487 0.158 0.000 1.041 477 N HN -0.010 nan 8.380 nan 0.000 0.506 478 V N 0.578 120.614 119.914 0.204 0.000 2.804 478 V HA 0.426 4.544 4.120 -0.003 0.000 0.360 478 V C 0.980 177.333 176.094 0.432 0.000 1.282 478 V CA -0.547 61.920 62.300 0.277 0.000 1.274 478 V CB 0.463 32.427 31.823 0.235 0.000 1.415 478 V HN 0.077 nan 8.190 nan 0.000 0.610 479 G N 0.036 108.986 108.800 0.250 0.000 2.773 479 G HA2 0.450 4.408 3.960 -0.003 0.000 0.186 479 G HA3 0.450 4.408 3.960 -0.003 0.000 0.186 479 G C 0.962 175.633 174.900 -0.381 0.000 1.411 479 G CA -0.492 44.620 45.100 0.020 0.000 1.054 479 G HN 0.179 nan 8.290 nan 0.000 0.579 480 I N -0.690 119.402 120.570 -0.796 0.000 2.208 480 I HA -0.051 4.117 4.170 -0.003 0.000 0.245 480 I C 0.241 175.987 176.117 -0.618 0.000 1.097 480 I CA 1.023 61.830 61.300 -0.822 0.000 1.363 480 I CB -0.144 37.319 38.000 -0.896 0.000 1.051 480 I HN -0.046 nan 8.210 nan 0.000 0.413 481 F N 0.713 120.555 119.950 -0.180 0.000 2.444 481 F HA 0.515 5.040 4.527 -0.003 0.000 0.342 481 F C 0.210 175.957 175.800 -0.089 0.000 1.121 481 F CA -0.668 57.258 58.000 -0.122 0.000 0.997 481 F CB 1.110 40.039 39.000 -0.119 0.000 1.130 481 F HN -0.223 nan 8.300 nan 0.000 0.454 482 R N 1.396 121.980 120.500 0.141 0.000 2.807 482 R HA 0.644 4.982 4.340 -0.003 0.000 0.276 482 R C -1.719 174.636 176.300 0.092 0.000 0.979 482 R CA -1.165 54.994 56.100 0.098 0.000 0.928 482 R CB 2.512 32.878 30.300 0.110 0.000 1.191 482 R HN 0.730 nan 8.270 nan 0.000 0.471 483 D N -0.839 119.633 120.400 0.120 0.000 2.753 483 D HA 0.260 4.898 4.640 -0.003 0.000 0.224 483 D C 0.711 177.121 176.300 0.184 0.000 1.213 483 D CA -0.929 53.159 54.000 0.147 0.000 0.833 483 D CB 1.461 42.348 40.800 0.145 0.000 1.607 483 D HN 0.390 nan 8.370 nan 0.000 0.463 484 G N 0.868 109.774 108.800 0.177 0.000 2.529 484 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.219 484 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.219 484 G C -0.831 174.143 174.900 0.124 0.000 1.177 484 G CA 1.051 46.245 45.100 0.155 0.000 0.773 484 G HN 0.507 nan 8.290 nan 0.000 0.573 485 P HA -0.120 nan 4.420 nan 0.000 0.214 485 P C 1.197 178.480 177.300 -0.029 0.000 1.163 485 P CA 1.547 64.657 63.100 0.018 0.000 0.889 485 P CB -0.173 31.515 31.700 -0.021 0.000 0.790 486 H N -1.627 117.475 119.070 0.053 0.000 2.395 486 H HA 0.018 4.572 4.556 -0.003 0.000 0.299 486 H C 1.924 177.290 175.328 0.063 0.000 1.070 486 H CA 0.912 56.994 56.048 0.056 0.000 1.356 486 H CB -0.994 28.804 29.762 0.060 0.000 1.401 486 H HN 0.035 nan 8.280 nan 0.000 0.524 487 L N 0.225 121.562 121.223 0.190 0.000 2.093 487 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 487 L C 2.160 179.087 176.870 0.095 0.000 1.085 487 L CA 1.275 56.199 54.840 0.139 0.000 0.755 487 L CB -0.242 41.900 42.059 0.139 0.000 0.904 487 L HN 0.376 nan 8.230 nan 0.000 0.435 488 E N -0.004 120.242 120.200 0.077 0.000 2.106 488 E HA -0.262 4.086 4.350 -0.003 0.000 0.192 488 E C 2.156 178.780 176.600 0.040 0.000 0.984 488 E CA 1.027 57.458 56.400 0.051 0.000 0.806 488 E CB 0.038 29.761 29.700 0.039 0.000 0.750 488 E HN 0.310 nan 8.360 nan 0.000 0.458 489 K N 0.740 121.159 120.400 0.033 0.000 2.057 489 K HA -0.131 4.187 4.320 -0.003 0.000 0.206 489 K C 2.117 178.745 176.600 0.047 0.000 1.050 489 K CA 1.111 57.413 56.287 0.025 0.000 0.935 489 K CB -0.075 32.425 32.500 -0.000 0.000 0.715 489 K HN 0.058 nan 8.250 nan 0.000 0.439 490 A N 0.897 123.757 122.820 0.067 0.000 1.877 490 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 490 A C 2.268 179.884 177.584 0.054 0.000 1.186 490 A CA 1.709 53.786 52.037 0.067 0.000 0.620 490 A CB -0.769 18.280 19.000 0.082 0.000 0.822 490 A HN 0.172 nan 8.150 nan 0.000 0.443 491 V N 0.638 120.584 119.914 0.053 0.000 2.287 491 V HA -0.284 3.834 4.120 -0.003 0.000 0.248 491 V C 2.563 178.685 176.094 0.048 0.000 1.053 491 V CA 2.288 64.615 62.300 0.046 0.000 1.027 491 V CB -0.639 31.209 31.823 0.041 0.000 0.646 491 V HN 0.467 nan 8.190 nan 0.000 0.447 492 K N -0.095 120.332 120.400 0.044 0.000 2.057 492 K HA -0.224 4.094 4.320 -0.003 0.000 0.207 492 K C 2.152 178.782 176.600 0.051 0.000 1.049 492 K CA 1.792 58.105 56.287 0.044 0.000 0.931 492 K CB -0.263 32.258 32.500 0.034 0.000 0.714 492 K HN 0.643 nan 8.250 nan 0.000 0.440 493 E N 1.017 121.246 120.200 0.049 0.000 2.107 493 E HA -0.092 4.256 4.350 -0.003 0.000 0.191 493 E C 2.128 178.765 176.600 0.062 0.000 0.982 493 E CA 0.473 56.904 56.400 0.051 0.000 0.809 493 E CB 0.034 29.762 29.700 0.046 0.000 0.756 493 E HN 0.153 nan 8.360 nan 0.000 0.459 494 L N 0.791 122.052 121.223 0.062 0.000 2.046 494 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 494 L C 2.720 179.661 176.870 0.119 0.000 1.077 494 L CA 1.646 56.529 54.840 0.073 0.000 0.747 494 L CB -0.462 41.628 42.059 0.051 0.000 0.896 494 L HN 0.310 nan 8.230 nan 0.000 0.432 495 E N 0.405 120.675 120.200 0.118 0.000 2.110 495 E HA -0.292 4.056 4.350 -0.003 0.000 0.193 495 E C 2.066 178.772 176.600 0.176 0.000 0.988 495 E CA 1.392 57.893 56.400 0.169 0.000 0.804 495 E CB 0.064 29.835 29.700 0.119 0.000 0.745 495 E HN 0.458 nan 8.360 nan 0.000 0.458 496 E N -0.276 119.990 120.200 0.111 0.000 2.106 496 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 496 E C 2.035 178.680 176.600 0.075 0.000 0.984 496 E CA 0.516 56.964 56.400 0.080 0.000 0.806 496 E CB 0.089 29.822 29.700 0.055 0.000 0.750 496 E HN 0.216 nan 8.360 nan 0.000 0.458 497 L N 0.456 121.733 121.223 0.089 0.000 2.046 497 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 497 L C 2.201 179.130 176.870 0.099 0.000 1.077 497 L CA 1.576 56.462 54.840 0.076 0.000 0.747 497 L CB -1.147 40.957 42.059 0.076 0.000 0.896 497 L HN 0.316 nan 8.230 nan 0.000 0.432 498 Y N 0.691 121.008 120.300 0.028 0.000 2.145 498 Y HA -0.279 4.269 4.550 -0.003 0.000 0.286 498 Y C 2.437 178.356 175.900 0.032 0.000 1.145 498 Y CA 1.844 59.962 58.100 0.030 0.000 1.148 498 Y CB -0.232 38.266 38.460 0.063 0.000 0.981 498 Y HN 0.145 nan 8.280 nan 0.000 0.507 499 K N 0.136 120.470 120.400 -0.110 0.000 2.097 499 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 499 K C 1.973 178.481 176.600 -0.153 0.000 1.049 499 K CA 1.982 58.159 56.287 -0.183 0.000 0.933 499 K CB -0.157 32.325 32.500 -0.030 0.000 0.717 499 K HN 0.301 nan 8.250 nan 0.000 0.442 500 K N 0.620 120.973 120.400 -0.079 0.000 2.217 500 K HA -0.061 4.257 4.320 -0.003 0.000 0.202 500 K C 2.197 178.751 176.600 -0.077 0.000 1.051 500 K CA 1.342 57.594 56.287 -0.058 0.000 0.952 500 K CB -0.006 32.482 32.500 -0.021 0.000 0.736 500 K HN 0.146 nan 8.250 nan 0.000 0.453 501 S N 1.497 117.138 115.700 -0.099 0.000 2.442 501 S HA -0.122 4.346 4.470 -0.003 0.000 0.236 501 S C 1.568 176.105 174.600 -0.104 0.000 1.007 501 S CA 0.917 59.064 58.200 -0.089 0.000 0.965 501 S CB -0.139 63.026 63.200 -0.058 0.000 0.773 501 S HN 0.234 nan 8.310 nan 0.000 0.504 502 K N 1.184 121.491 120.400 -0.155 0.000 2.432 502 K HA 0.168 4.486 4.320 -0.003 0.000 0.196 502 K C 0.364 176.927 176.600 -0.062 0.000 1.038 502 K CA 0.411 56.630 56.287 -0.113 0.000 0.986 502 K CB -0.101 32.298 32.500 -0.169 0.000 0.782 502 K HN 0.357 nan 8.250 nan 0.000 0.485 503 N N 1.035 119.699 118.700 -0.061 0.000 2.328 503 N HA 0.067 4.805 4.740 -0.003 0.000 0.247 503 N C -0.609 174.878 175.510 -0.038 0.000 1.165 503 N CA 0.005 53.030 53.050 -0.041 0.000 0.873 503 N CB 0.912 39.378 38.487 -0.035 0.000 1.125 503 N HN -0.133 nan 8.380 nan 0.000 0.513 504 V N 0.363 120.249 119.914 -0.047 0.000 2.775 504 V HA 0.517 4.635 4.120 -0.003 0.000 0.299 504 V C 0.897 176.961 176.094 -0.050 0.000 1.062 504 V CA -0.307 61.959 62.300 -0.057 0.000 1.063 504 V CB 1.400 33.174 31.823 -0.083 0.000 0.994 504 V HN 0.272 nan 8.190 nan 0.000 0.483 505 G N 4.325 113.096 108.800 -0.048 0.000 2.542 505 G HA2 0.744 4.702 3.960 -0.003 0.000 0.311 505 G HA3 0.744 4.702 3.960 -0.003 0.000 0.311 505 G C -1.023 173.851 174.900 -0.044 0.000 1.298 505 G CA -0.647 44.430 45.100 -0.038 0.000 0.973 505 G HN 0.855 nan 8.290 nan 0.000 0.487 506 I N -1.199 119.345 120.570 -0.044 0.000 2.693 506 I HA 0.566 4.734 4.170 -0.003 0.000 0.303 506 I C 0.555 176.660 176.117 -0.021 0.000 1.025 506 I CA -1.300 59.976 61.300 -0.040 0.000 1.086 506 I CB 2.652 40.614 38.000 -0.064 0.000 1.268 506 I HN 0.457 nan 8.210 nan 0.000 0.440 507 K N 1.901 122.298 120.400 -0.005 0.000 2.044 507 K HA 0.120 4.438 4.320 -0.003 0.000 0.204 507 K C 0.247 176.842 176.600 -0.009 0.000 1.049 507 K CA 0.808 57.095 56.287 -0.000 0.000 0.945 507 K CB -0.133 32.375 32.500 0.013 0.000 0.724 507 K HN 0.596 nan 8.250 nan 0.000 0.440 508 N N 2.083 120.774 118.700 -0.015 0.000 2.411 508 N HA 0.013 4.751 4.740 -0.003 0.000 0.259 508 N C 0.351 175.836 175.510 -0.041 0.000 1.103 508 N CA 0.140 53.172 53.050 -0.029 0.000 0.954 508 N CB 1.605 40.071 38.487 -0.036 0.000 1.085 508 N HN -0.047 nan 8.380 nan 0.000 0.485 509 K N 1.614 121.993 120.400 -0.036 0.000 2.361 509 K HA 0.014 4.332 4.320 -0.003 0.000 0.196 509 K C 0.451 177.026 176.600 -0.040 0.000 1.039 509 K CA 0.178 56.445 56.287 -0.032 0.000 1.001 509 K CB 0.184 32.675 32.500 -0.016 0.000 0.795 509 K HN 0.585 nan 8.250 nan 0.000 0.495 510 R N 0.095 120.551 120.500 -0.073 0.000 2.756 510 R HA 0.009 4.347 4.340 -0.003 0.000 0.264 510 R C 0.435 176.674 176.300 -0.101 0.000 1.026 510 R CA 0.234 56.268 56.100 -0.110 0.000 1.121 510 R CB 0.182 30.293 30.300 -0.314 0.000 0.999 510 R HN 0.013 nan 8.270 nan 0.000 0.449 511 L N 0.892 122.102 121.223 -0.021 0.000 2.477 511 L HA 0.075 4.413 4.340 -0.003 0.000 0.220 511 L C 0.871 177.769 176.870 0.048 0.000 1.106 511 L CA -0.151 54.702 54.840 0.022 0.000 0.851 511 L CB -0.367 41.730 42.059 0.063 0.000 0.994 511 L HN 0.726 nan 8.230 nan 0.000 0.462 512 H N -0.709 118.374 119.070 0.021 0.000 2.502 512 H HA 0.440 4.995 4.556 -0.003 0.000 0.338 512 H C 0.503 175.846 175.328 0.025 0.000 1.155 512 H CA -0.450 55.613 56.048 0.025 0.000 1.237 512 H CB 1.177 30.951 29.762 0.020 0.000 1.534 512 H HN -0.034 nan 8.280 nan 0.000 0.523 513 A N 2.641 125.516 122.820 0.093 0.000 2.151 513 A HA -0.295 4.023 4.320 -0.003 0.000 0.271 513 A C 0.001 177.554 177.584 -0.052 0.000 1.348 513 A CA 1.159 53.221 52.037 0.041 0.000 0.763 513 A CB -2.259 16.808 19.000 0.111 0.000 1.117 513 A HN 0.758 nan 8.150 nan 0.000 0.342 514 N N 0.792 119.461 118.700 -0.051 0.000 2.626 514 N HA 0.354 5.092 4.740 -0.003 0.000 0.242 514 N C -1.158 174.328 175.510 -0.040 0.000 1.005 514 N CA -1.894 51.116 53.050 -0.067 0.000 0.905 514 N CB 1.282 39.717 38.487 -0.087 0.000 1.128 514 N HN 0.213 nan 8.380 nan 0.000 0.512 515 P HA -0.145 nan 4.420 nan 0.000 0.220 515 P C 0.888 178.171 177.300 -0.029 0.000 1.148 515 P CA 1.019 64.112 63.100 -0.012 0.000 0.803 515 P CB 0.741 32.457 31.700 0.028 0.000 0.782 516 E N -0.332 119.859 120.200 -0.016 0.000 2.072 516 E HA -0.144 4.204 4.350 -0.003 0.000 0.190 516 E C 2.033 178.538 176.600 -0.159 0.000 0.982 516 E CA 0.448 56.815 56.400 -0.056 0.000 0.803 516 E CB -0.408 29.291 29.700 -0.002 0.000 0.755 516 E HN 0.017 nan 8.360 nan 0.000 0.453 517 L N 1.548 122.698 121.223 -0.122 0.000 2.093 517 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 517 L C 1.769 178.471 176.870 -0.280 0.000 1.085 517 L CA 1.804 56.570 54.840 -0.124 0.000 0.755 517 L CB -0.306 41.734 42.059 -0.031 0.000 0.904 517 L HN 0.108 nan 8.230 nan 0.000 0.435 518 E N -0.528 119.468 120.200 -0.339 0.000 2.058 518 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 518 E C 2.011 178.114 176.600 -0.828 0.000 0.997 518 E CA 1.411 57.370 56.400 -0.735 0.000 0.801 518 E CB -0.109 29.395 29.700 -0.325 0.000 0.746 518 E HN 0.519 nan 8.360 nan 0.000 0.450 519 E N 0.393 120.312 120.200 -0.467 0.000 2.110 519 E HA -0.158 4.190 4.350 -0.003 0.000 0.193 519 E C 2.072 178.434 176.600 -0.396 0.000 0.988 519 E CA 0.942 57.094 56.400 -0.414 0.000 0.804 519 E CB -0.282 29.125 29.700 -0.489 0.000 0.745 519 E HN 0.255 nan 8.360 nan 0.000 0.458 520 A N 1.135 123.733 122.820 -0.369 0.000 1.940 520 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 520 A C 1.999 179.506 177.584 -0.129 0.000 1.176 520 A CA 1.871 53.768 52.037 -0.235 0.000 0.631 520 A CB -0.782 18.107 19.000 -0.186 0.000 0.814 520 A HN 0.469 nan 8.150 nan 0.000 0.446 521 Y N -2.606 117.620 120.300 -0.124 0.000 2.509 521 Y HA 0.380 4.928 4.550 -0.004 0.000 0.270 521 Y C 2.031 177.941 175.900 0.018 0.000 1.103 521 Y CA 0.128 58.203 58.100 -0.041 0.000 1.278 521 Y CB -0.230 38.173 38.460 -0.096 0.000 1.087 521 Y HN 0.077 nan 8.280 nan 0.000 0.542 522 R N 0.672 121.080 120.500 -0.152 0.000 2.075 522 R HA -0.025 4.313 4.340 -0.003 0.000 0.226 522 R C 2.142 178.424 176.300 -0.030 0.000 1.114 522 R CA 1.323 57.391 56.100 -0.054 0.000 0.972 522 R CB -0.493 29.702 30.300 -0.174 0.000 0.869 522 R HN 0.257 nan 8.270 nan 0.000 0.437 523 V N 1.710 121.579 119.914 -0.074 0.000 2.282 523 V HA -0.192 3.926 4.120 -0.003 0.000 0.249 523 V C -0.947 175.159 176.094 0.020 0.000 1.057 523 V CA 1.979 64.252 62.300 -0.044 0.000 1.032 523 V CB -1.115 30.657 31.823 -0.085 0.000 0.645 523 V HN 0.231 nan 8.190 nan 0.000 0.447 524 P HA -0.155 nan 4.420 nan 0.000 0.216 524 P C 1.944 179.300 177.300 0.092 0.000 1.150 524 P CA 1.610 64.809 63.100 0.164 0.000 0.837 524 P CB -0.094 31.719 31.700 0.189 0.000 0.786 525 M N -2.208 117.414 119.600 0.037 0.000 2.132 525 M HA -0.122 4.356 4.480 -0.003 0.000 0.263 525 M C 2.143 178.392 176.300 -0.085 0.000 1.065 525 M CA 1.901 57.173 55.300 -0.047 0.000 1.122 525 M CB -0.647 31.956 32.600 0.004 0.000 1.365 525 M HN -0.062 nan 8.290 nan 0.000 0.411 526 M N -0.128 119.446 119.600 -0.043 0.000 2.159 526 M HA -0.199 4.279 4.480 -0.003 0.000 0.263 526 M C 2.047 178.306 176.300 -0.068 0.000 1.063 526 M CA 1.461 56.730 55.300 -0.051 0.000 1.110 526 M CB -0.454 32.131 32.600 -0.026 0.000 1.374 526 M HN 0.273 nan 8.290 nan 0.000 0.411 527 L N 0.055 121.254 121.223 -0.040 0.000 2.083 527 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 527 L C 2.381 179.173 176.870 -0.131 0.000 1.083 527 L CA 1.371 56.194 54.840 -0.029 0.000 0.752 527 L CB -0.500 41.622 42.059 0.106 0.000 0.899 527 L HN 0.282 nan 8.230 nan 0.000 0.433 528 K N -0.706 119.526 120.400 -0.279 0.000 2.097 528 K HA -0.097 4.221 4.320 -0.003 0.000 0.205 528 K C 2.026 178.501 176.600 -0.208 0.000 1.050 528 K CA 0.949 56.978 56.287 -0.429 0.000 0.938 528 K CB -0.208 31.776 32.500 -0.861 0.000 0.718 528 K HN 0.091 nan 8.250 nan 0.000 0.442 529 V N 1.706 121.496 119.914 -0.208 0.000 2.307 529 V HA -0.247 3.871 4.120 -0.003 0.000 0.245 529 V C 2.423 178.399 176.094 -0.195 0.000 1.045 529 V CA 2.063 64.227 62.300 -0.225 0.000 1.024 529 V CB -0.664 31.011 31.823 -0.246 0.000 0.651 529 V HN 0.361 nan 8.190 nan 0.000 0.449 530 A N -0.428 122.310 122.820 -0.137 0.000 1.940 530 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 530 A C 2.222 179.769 177.584 -0.061 0.000 1.176 530 A CA 1.903 53.879 52.037 -0.103 0.000 0.631 530 A CB -0.595 18.354 19.000 -0.086 0.000 0.814 530 A HN 0.508 nan 8.150 nan 0.000 0.446 531 L N -0.927 120.278 121.223 -0.029 0.000 2.083 531 L HA -0.250 4.088 4.340 -0.003 0.000 0.209 531 L C 2.640 179.520 176.870 0.018 0.000 1.083 531 L CA 1.253 56.108 54.840 0.024 0.000 0.752 531 L CB -0.514 41.604 42.059 0.098 0.000 0.899 531 L HN 0.515 nan 8.230 nan 0.000 0.433 532 C N -1.479 117.821 119.300 0.000 0.000 2.440 532 C HA -0.090 4.368 4.460 -0.003 0.000 0.278 532 C C 2.737 177.700 174.990 -0.045 0.000 1.295 532 C CA 0.218 59.221 59.018 -0.025 0.000 1.738 532 C CB -0.445 27.257 27.740 -0.064 0.000 1.987 532 C HN 0.333 nan 8.230 nan 0.000 0.492 533 V N 1.462 121.339 119.914 -0.062 0.000 2.244 533 V HA -0.161 3.957 4.120 -0.003 0.000 0.244 533 V C 2.757 178.875 176.094 0.041 0.000 1.042 533 V CA 2.260 64.557 62.300 -0.005 0.000 1.006 533 V CB -1.411 30.429 31.823 0.028 0.000 0.641 533 V HN 0.549 nan 8.190 nan 0.000 0.446 534 A N 0.471 123.311 122.820 0.033 0.000 1.865 534 A HA -0.295 4.023 4.320 -0.003 0.000 0.217 534 A C 2.227 179.844 177.584 0.055 0.000 1.191 534 A CA 2.577 54.648 52.037 0.056 0.000 0.623 534 A CB -0.588 18.435 19.000 0.039 0.000 0.826 534 A HN 0.489 nan 8.150 nan 0.000 0.444 535 K N 0.078 120.497 120.400 0.032 0.000 2.097 535 K HA -0.029 4.289 4.320 -0.003 0.000 0.206 535 K C 1.862 178.483 176.600 0.036 0.000 1.049 535 K CA 1.904 58.208 56.287 0.029 0.000 0.933 535 K CB -1.091 31.410 32.500 0.003 0.000 0.717 535 K HN 0.293 nan 8.250 nan 0.000 0.442 536 G N -0.145 108.669 108.800 0.023 0.000 2.422 536 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.218 536 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.218 536 G C 1.622 176.517 174.900 -0.009 0.000 1.146 536 G CA 0.922 46.037 45.100 0.025 0.000 0.769 536 G HN 0.457 nan 8.290 nan 0.000 0.547 537 A N 0.395 123.221 122.820 0.011 0.000 1.898 537 A HA 0.137 4.455 4.320 -0.003 0.000 0.216 537 A C 2.317 179.973 177.584 0.121 0.000 1.181 537 A CA 1.560 53.629 52.037 0.054 0.000 0.620 537 A CB -0.403 18.707 19.000 0.183 0.000 0.819 537 A HN 0.432 nan 8.150 nan 0.000 0.442 538 L N 0.198 121.474 121.223 0.087 0.000 2.017 538 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 538 L C 1.434 178.318 176.870 0.023 0.000 1.073 538 L CA 2.639 57.524 54.840 0.075 0.000 0.745 538 L CB -0.703 41.398 42.059 0.071 0.000 0.894 538 L HN 0.313 nan 8.230 nan 0.000 0.432 539 D N -0.573 119.843 120.400 0.026 0.000 2.224 539 D HA -0.088 4.550 4.640 -0.003 0.000 0.205 539 D C 1.073 177.264 176.300 -0.182 0.000 0.965 539 D CA 0.703 54.725 54.000 0.037 0.000 0.852 539 D CB -0.207 40.706 40.800 0.188 0.000 0.947 539 D HN 0.216 nan 8.370 nan 0.000 0.494 540 R N 1.396 121.694 120.500 -0.336 0.000 2.429 540 R HA 0.094 4.432 4.340 -0.003 0.000 0.302 540 R C -0.307 175.495 176.300 -0.831 0.000 1.268 540 R CA -0.018 55.536 56.100 -0.909 0.000 1.090 540 R CB -0.254 29.712 30.300 -0.557 0.000 1.102 540 R HN -0.055 nan 8.270 nan 0.000 0.522 541 T N 1.686 115.517 114.554 -1.205 0.000 4.104 541 T HA 0.178 4.526 4.350 -0.003 0.000 0.285 541 T C -0.191 173.988 174.700 -0.869 0.000 1.346 541 T CA -0.482 60.981 62.100 -1.062 0.000 1.158 541 T CB -0.413 67.764 68.868 -1.153 0.000 1.290 541 T HN 0.770 nan 8.240 nan 0.000 0.975 542 E N -0.376 119.513 120.200 -0.518 0.000 2.427 542 E HA 0.519 4.867 4.350 -0.003 0.000 0.279 542 E C -1.701 174.817 176.600 -0.136 0.000 1.120 542 E CA -1.173 55.096 56.400 -0.218 0.000 0.869 542 E CB 0.535 30.070 29.700 -0.276 0.000 1.393 542 E HN 0.057 nan 8.360 nan 0.000 0.443 543 S N 0.098 115.763 115.700 -0.058 0.000 2.498 543 S HA 0.624 5.092 4.470 -0.003 0.000 0.317 543 S C -1.003 173.580 174.600 -0.029 0.000 1.090 543 S CA -0.690 57.468 58.200 -0.072 0.000 1.089 543 S CB 1.006 64.199 63.200 -0.011 0.000 0.997 543 S HN 0.448 nan 8.310 nan 0.000 0.470 544 R N 1.843 122.328 120.500 -0.026 0.000 2.522 544 R HA 0.538 4.876 4.340 -0.003 0.000 0.283 544 R C 0.716 177.076 176.300 0.100 0.000 1.074 544 R CA 0.327 56.387 56.100 -0.066 0.000 0.925 544 R CB 1.030 31.093 30.300 -0.395 0.000 1.205 544 R HN 0.885 nan 8.270 nan 0.000 0.436 545 G N 2.430 111.338 108.800 0.181 0.000 2.660 545 G HA2 -0.462 3.496 3.960 -0.003 0.000 0.321 545 G HA3 -0.462 3.496 3.960 -0.003 0.000 0.321 545 G C 0.706 175.774 174.900 0.280 0.000 1.246 545 G CA 0.681 45.966 45.100 0.309 0.000 1.000 545 G HN 0.841 nan 8.290 nan 0.000 0.550 546 A N -0.375 122.632 122.820 0.311 0.000 2.208 546 A HA 0.259 4.577 4.320 -0.003 0.000 0.209 546 A C 1.169 178.907 177.584 0.258 0.000 1.161 546 A CA 1.394 53.572 52.037 0.234 0.000 0.782 546 A CB -0.323 18.816 19.000 0.232 0.000 0.816 546 A HN 0.942 nan 8.150 nan 0.000 0.477 547 H N 1.759 120.968 119.070 0.232 0.000 2.820 547 H HA 0.210 4.764 4.556 -0.003 0.000 0.278 547 H C -1.148 174.232 175.328 0.088 0.000 1.142 547 H CA -0.429 55.727 56.048 0.181 0.000 1.346 547 H CB 0.070 29.984 29.762 0.254 0.000 1.438 547 H HN 0.239 nan 8.280 nan 0.000 0.473 548 N N 5.432 124.010 118.700 -0.204 0.000 2.476 548 N HA 0.175 4.913 4.740 -0.003 0.000 0.257 548 N C -0.521 174.882 175.510 -0.178 0.000 0.970 548 N CA -0.654 52.299 53.050 -0.162 0.000 0.938 548 N CB 1.448 39.914 38.487 -0.035 0.000 1.144 548 N HN 0.496 nan 8.380 nan 0.000 0.500 549 R N 1.791 122.172 120.500 -0.198 0.000 2.215 549 R HA 0.170 4.508 4.340 -0.003 0.000 0.336 549 R C 0.945 177.268 176.300 0.038 0.000 0.996 549 R CA -0.284 55.777 56.100 -0.065 0.000 0.847 549 R CB 0.900 31.182 30.300 -0.030 0.000 1.127 549 R HN 0.621 nan 8.270 nan 0.000 0.465 550 E N 0.979 121.207 120.200 0.046 0.000 2.204 550 E HA -0.190 4.158 4.350 -0.003 0.000 0.195 550 E C 0.445 177.016 176.600 -0.048 0.000 0.990 550 E CA 1.416 57.809 56.400 -0.013 0.000 0.821 550 E CB 0.332 29.987 29.700 -0.076 0.000 0.750 550 E HN 0.546 nan 8.360 nan 0.000 0.477 551 D N -0.881 119.499 120.400 -0.034 0.000 2.340 551 D HA -0.116 4.522 4.640 -0.003 0.000 0.220 551 D C -0.163 175.833 176.300 -0.506 0.000 1.039 551 D CA 0.355 54.234 54.000 -0.202 0.000 0.866 551 D CB -0.106 40.613 40.800 -0.135 0.000 0.913 551 D HN 0.229 nan 8.370 nan 0.000 0.523 552 Y N -0.112 120.170 120.300 -0.030 0.000 2.580 552 Y HA 0.238 4.786 4.550 -0.003 0.000 0.305 552 Y C -1.920 173.957 175.900 -0.038 0.000 1.069 552 Y CA -1.609 56.472 58.100 -0.032 0.000 1.193 552 Y CB 1.649 40.078 38.460 -0.052 0.000 1.126 552 Y HN -0.152 nan 8.280 nan 0.000 0.610 553 P HA -0.131 nan 4.420 nan 0.000 0.228 553 P C -0.183 177.154 177.300 0.062 0.000 1.151 553 P CA 1.064 64.192 63.100 0.046 0.000 0.770 553 P CB 0.583 32.294 31.700 0.017 0.000 0.786 554 K N 0.365 120.813 120.400 0.079 0.000 2.118 554 K HA 0.350 4.668 4.320 -0.003 0.000 0.254 554 K C 0.401 177.062 176.600 0.103 0.000 0.961 554 K CA -0.904 55.437 56.287 0.090 0.000 0.876 554 K CB 1.578 34.127 32.500 0.080 0.000 1.077 554 K HN -0.158 nan 8.250 nan 0.000 0.440 555 R N 1.951 122.528 120.500 0.127 0.000 2.267 555 R HA -0.003 4.335 4.340 -0.003 0.000 0.319 555 R C -0.780 175.610 176.300 0.149 0.000 1.067 555 R CA -0.164 56.005 56.100 0.115 0.000 0.936 555 R CB 0.432 30.807 30.300 0.126 0.000 1.006 555 R HN 0.526 nan 8.270 nan 0.000 0.452 556 D N 3.631 124.123 120.400 0.154 0.000 2.479 556 D HA 0.058 4.696 4.640 -0.003 0.000 0.218 556 D C -0.363 176.032 176.300 0.159 0.000 1.131 556 D CA -0.312 53.805 54.000 0.195 0.000 0.916 556 D CB 0.906 41.905 40.800 0.332 0.000 1.022 556 D HN 0.491 nan 8.370 nan 0.000 0.515 557 D N 2.768 123.230 120.400 0.103 0.000 2.363 557 D HA 0.012 4.650 4.640 -0.003 0.000 0.226 557 D C 1.768 178.080 176.300 0.018 0.000 1.020 557 D CA 0.292 54.319 54.000 0.045 0.000 0.892 557 D CB 0.729 41.524 40.800 -0.008 0.000 0.900 557 D HN 0.554 nan 8.370 nan 0.000 0.531 558 I N 0.235 120.818 120.570 0.021 0.000 2.556 558 I HA -0.080 4.088 4.170 -0.003 0.000 0.251 558 I C 1.713 177.771 176.117 -0.100 0.000 1.105 558 I CA 0.478 61.762 61.300 -0.027 0.000 1.436 558 I CB 0.137 38.129 38.000 -0.014 0.000 1.139 558 I HN -0.115 nan 8.210 nan 0.000 0.438 559 N N -0.805 117.809 118.700 -0.143 0.000 2.368 559 N HA -0.004 4.734 4.740 -0.003 0.000 0.178 559 N C 0.473 175.534 175.510 -0.749 0.000 1.076 559 N CA 0.641 53.424 53.050 -0.444 0.000 0.889 559 N CB 0.390 38.575 38.487 -0.502 0.000 1.040 559 N HN 0.345 nan 8.380 nan 0.000 0.463 560 W N 0.810 122.061 121.300 -0.081 0.000 2.506 560 W HA 0.379 5.037 4.660 -0.003 0.000 0.394 560 W C 0.032 176.524 176.519 -0.045 0.000 0.920 560 W CA -0.540 56.750 57.345 -0.091 0.000 2.221 560 W CB 0.046 29.440 29.460 -0.110 0.000 1.197 560 W HN -0.155 nan 8.180 nan 0.000 0.627 561 L N 3.985 125.264 121.223 0.092 0.000 2.480 561 L HA 0.276 4.614 4.340 -0.003 0.000 0.243 561 L C 0.313 177.255 176.870 0.119 0.000 1.315 561 L CA 0.501 55.401 54.840 0.100 0.000 1.231 561 L CB -1.471 40.617 42.059 0.049 0.000 1.444 561 L HN 0.212 nan 8.230 nan 0.000 0.409 562 N N 1.071 119.889 118.700 0.198 0.000 3.344 562 N HA 0.470 5.208 4.740 -0.003 0.000 0.296 562 N C -1.292 174.429 175.510 0.352 0.000 1.571 562 N CA -1.216 51.975 53.050 0.235 0.000 0.844 562 N CB 1.361 39.971 38.487 0.206 0.000 1.718 562 N HN 0.162 nan 8.380 nan 0.000 0.589 563 R N 0.459 121.163 120.500 0.340 0.000 2.561 563 R HA 0.330 4.668 4.340 -0.003 0.000 0.297 563 R C -1.253 175.221 176.300 0.289 0.000 0.969 563 R CA -0.283 56.012 56.100 0.325 0.000 0.879 563 R CB 1.876 32.293 30.300 0.195 0.000 1.178 563 R HN 0.604 nan 8.270 nan 0.000 0.445 564 T N 5.441 120.156 114.554 0.268 0.000 2.851 564 T HA 0.256 4.604 4.350 -0.003 0.000 0.298 564 T C -0.078 174.565 174.700 -0.095 0.000 0.977 564 T CA -0.034 62.076 62.100 0.016 0.000 1.126 564 T CB 0.325 69.251 68.868 0.097 0.000 0.916 564 T HN 0.329 nan 8.240 nan 0.000 0.529 565 L N 3.012 124.095 121.223 -0.233 0.000 2.316 565 L HA 0.647 4.985 4.340 -0.003 0.000 0.280 565 L C 0.221 176.990 176.870 -0.168 0.000 1.006 565 L CA -0.999 53.752 54.840 -0.149 0.000 0.836 565 L CB 1.282 43.272 42.059 -0.114 0.000 1.221 565 L HN 0.669 nan 8.230 nan 0.000 0.418 566 A N 2.784 125.538 122.820 -0.111 0.000 2.312 566 A HA 0.887 5.205 4.320 -0.003 0.000 0.326 566 A C -0.125 177.431 177.584 -0.046 0.000 1.172 566 A CA -0.340 51.645 52.037 -0.087 0.000 0.821 566 A CB 1.372 20.335 19.000 -0.061 0.000 1.166 566 A HN 0.699 nan 8.150 nan 0.000 0.493 567 S N 0.499 116.181 115.700 -0.030 0.000 2.638 567 S HA 0.726 5.194 4.470 -0.003 0.000 0.274 567 S C -1.189 173.461 174.600 0.084 0.000 1.157 567 S CA -0.492 57.720 58.200 0.020 0.000 0.826 567 S CB 1.427 64.615 63.200 -0.020 0.000 1.139 567 S HN 1.054 nan 8.310 nan 0.000 0.474 568 W N 2.751 124.001 121.300 -0.083 0.000 1.485 568 W HA 0.337 4.995 4.660 -0.003 0.000 0.305 568 W C -2.557 173.931 176.519 -0.053 0.000 0.879 568 W CA -1.831 55.469 57.345 -0.074 0.000 1.822 568 W CB 1.326 30.732 29.460 -0.090 0.000 1.990 568 W HN 0.682 nan 8.180 nan 0.000 0.441 569 P HA -0.167 nan 4.420 nan 0.000 0.216 569 P C 0.431 177.787 177.300 0.094 0.000 1.150 569 P CA 1.411 64.551 63.100 0.066 0.000 0.837 569 P CB 0.328 32.032 31.700 0.006 0.000 0.786 570 N N 0.222 118.967 118.700 0.075 0.000 2.444 570 N HA 0.131 4.869 4.740 -0.003 0.000 0.262 570 N C -1.698 173.945 175.510 0.221 0.000 0.974 570 N CA -2.525 50.581 53.050 0.093 0.000 0.933 570 N CB 1.400 39.898 38.487 0.018 0.000 1.137 570 N HN -0.085 nan 8.380 nan 0.000 0.498 571 P HA -0.089 nan 4.420 nan 0.000 0.228 571 P C 0.195 177.654 177.300 0.265 0.000 1.151 571 P CA 1.139 64.390 63.100 0.252 0.000 0.770 571 P CB 0.570 32.338 31.700 0.113 0.000 0.786 572 E N 0.089 120.403 120.200 0.189 0.000 2.250 572 E HA -0.047 4.301 4.350 -0.003 0.000 0.192 572 E C 1.208 177.912 176.600 0.173 0.000 0.986 572 E CA -0.068 56.425 56.400 0.155 0.000 0.849 572 E CB -0.115 29.634 29.700 0.082 0.000 0.797 572 E HN 0.526 nan 8.360 nan 0.000 0.482 573 Q N 1.232 121.100 119.800 0.114 0.000 2.395 573 Q HA 0.029 4.367 4.340 -0.003 0.000 0.271 573 Q C 0.486 176.543 176.000 0.094 0.000 1.026 573 Q CA 0.899 56.683 55.803 -0.032 0.000 0.900 573 Q CB 0.501 29.058 28.738 -0.301 0.000 1.266 573 Q HN -0.035 nan 8.270 nan 0.000 0.430 574 T N -0.131 114.440 114.554 0.029 0.000 3.054 574 T HA 0.364 4.712 4.350 -0.003 0.000 0.255 574 T C 0.371 175.051 174.700 -0.034 0.000 1.035 574 T CA -0.299 61.924 62.100 0.205 0.000 0.941 574 T CB 0.201 69.216 68.868 0.245 0.000 1.026 574 T HN 0.447 nan 8.240 nan 0.000 0.533 575 L N 2.111 123.081 121.223 -0.422 0.000 2.388 575 L HA 0.572 4.910 4.340 -0.003 0.000 0.264 575 L C -2.581 173.712 176.870 -0.961 0.000 0.998 575 L CA -2.833 51.717 54.840 -0.482 0.000 0.817 575 L CB 2.814 44.732 42.059 -0.235 0.000 1.338 575 L HN -0.129 nan 8.230 nan 0.000 0.414 576 P HA 0.099 nan 4.420 nan 0.000 0.274 576 P C -0.748 176.320 177.300 -0.388 0.000 1.237 576 P CA -0.227 62.496 63.100 -0.630 0.000 0.793 576 P CB 0.857 32.468 31.700 -0.149 0.000 0.977 577 T N 2.704 117.072 114.554 -0.310 0.000 2.767 577 T HA 0.437 4.785 4.350 -0.003 0.000 0.288 577 T C 0.097 174.707 174.700 -0.150 0.000 0.963 577 T CA -0.274 61.705 62.100 -0.202 0.000 1.019 577 T CB 0.010 68.774 68.868 -0.174 0.000 0.923 577 T HN 0.191 nan 8.240 nan 0.000 0.468 578 L N 3.643 124.787 121.223 -0.131 0.000 2.322 578 L HA 0.618 4.956 4.340 -0.003 0.000 0.281 578 L C 0.288 177.020 176.870 -0.230 0.000 1.014 578 L CA -0.761 53.965 54.840 -0.190 0.000 0.815 578 L CB 1.733 43.702 42.059 -0.150 0.000 1.247 578 L HN 0.607 nan 8.230 nan 0.000 0.421 579 E N 1.575 121.547 120.200 -0.379 0.000 2.423 579 E HA 0.579 4.927 4.350 -0.003 0.000 0.269 579 E C -1.838 174.402 176.600 -0.601 0.000 0.948 579 E CA -0.836 55.391 56.400 -0.289 0.000 0.802 579 E CB 2.706 32.334 29.700 -0.121 0.000 1.339 579 E HN 0.287 nan 8.360 nan 0.000 0.445 580 Y N 0.246 120.562 120.300 0.028 0.000 2.442 580 Y HA 0.272 4.820 4.550 -0.003 0.000 0.344 580 Y C -0.460 175.456 175.900 0.028 0.000 0.976 580 Y CA -0.813 57.313 58.100 0.044 0.000 1.040 580 Y CB 2.067 40.544 38.460 0.029 0.000 1.228 580 Y HN 0.410 nan 8.280 nan 0.000 0.451 581 E N 2.283 122.587 120.200 0.175 0.000 2.092 581 E HA 0.700 5.048 4.350 -0.003 0.000 0.271 581 E C -1.033 175.647 176.600 0.134 0.000 0.919 581 E CA -0.758 55.712 56.400 0.116 0.000 0.760 581 E CB 0.847 30.598 29.700 0.084 0.000 1.106 581 E HN 0.780 nan 8.360 nan 0.000 0.408 582 A N 5.244 128.121 122.820 0.094 0.000 2.388 582 A HA 0.332 4.650 4.320 -0.003 0.000 0.257 582 A C -0.210 177.419 177.584 0.075 0.000 1.095 582 A CA -0.408 51.673 52.037 0.074 0.000 0.791 582 A CB 0.332 19.351 19.000 0.031 0.000 1.029 582 A HN 0.746 nan 8.150 nan 0.000 0.489 583 L N 2.376 123.650 121.223 0.085 0.000 2.276 583 L HA 0.220 4.558 4.340 -0.003 0.000 0.286 583 L C 0.052 176.960 176.870 0.064 0.000 1.061 583 L CA -0.586 54.306 54.840 0.087 0.000 0.807 583 L CB 0.952 43.082 42.059 0.117 0.000 1.177 583 L HN 0.669 nan 8.230 nan 0.000 0.429 584 D N 2.792 123.226 120.400 0.056 0.000 2.339 584 D HA 0.077 4.715 4.640 -0.003 0.000 0.241 584 D C 0.955 177.285 176.300 0.050 0.000 1.183 584 D CA -0.213 53.813 54.000 0.043 0.000 0.859 584 D CB 1.884 42.706 40.800 0.036 0.000 1.067 584 D HN 0.241 nan 8.370 nan 0.000 0.484 585 V N 4.496 124.434 119.914 0.040 0.000 2.568 585 V HA -0.254 3.864 4.120 -0.003 0.000 0.253 585 V C 1.978 178.099 176.094 0.045 0.000 1.072 585 V CA 1.545 63.870 62.300 0.042 0.000 1.084 585 V CB -0.654 31.177 31.823 0.014 0.000 0.676 585 V HN 0.610 nan 8.190 nan 0.000 0.469 586 N N -0.010 118.711 118.700 0.035 0.000 2.289 586 N HA -0.146 4.592 4.740 -0.003 0.000 0.184 586 N C 1.349 176.883 175.510 0.041 0.000 1.016 586 N CA 0.928 53.998 53.050 0.033 0.000 0.872 586 N CB -0.034 38.467 38.487 0.024 0.000 0.973 586 N HN 0.607 nan 8.380 nan 0.000 0.433 587 E N 0.105 120.333 120.200 0.047 0.000 2.419 587 E HA 0.135 4.483 4.350 -0.003 0.000 0.190 587 E C -0.322 176.323 176.600 0.074 0.000 1.040 587 E CA -0.009 56.420 56.400 0.050 0.000 0.900 587 E CB 0.332 30.055 29.700 0.038 0.000 1.054 587 E HN 0.349 nan 8.360 nan 0.000 0.462 588 M N 0.865 120.522 119.600 0.094 0.000 2.180 588 M HA 0.132 4.610 4.480 -0.003 0.000 0.350 588 M C 1.049 177.441 176.300 0.154 0.000 1.125 588 M CA -0.034 55.351 55.300 0.141 0.000 1.031 588 M CB 1.690 34.390 32.600 0.167 0.000 1.623 588 M HN -0.038 nan 8.290 nan 0.000 0.451 589 E N 3.358 123.682 120.200 0.207 0.000 2.208 589 E HA 0.027 4.375 4.350 -0.003 0.000 0.193 589 E C -0.262 176.483 176.600 0.241 0.000 0.988 589 E CA 0.811 57.338 56.400 0.211 0.000 0.828 589 E CB 0.457 30.305 29.700 0.247 0.000 0.763 589 E HN 0.597 nan 8.360 nan 0.000 0.478 590 I N 1.326 122.062 120.570 0.277 0.000 2.439 590 I HA 0.306 4.474 4.170 -0.003 0.000 0.283 590 I C -0.294 176.040 176.117 0.361 0.000 1.023 590 I CA -0.893 60.581 61.300 0.289 0.000 1.100 590 I CB 1.711 39.866 38.000 0.259 0.000 1.238 590 I HN -0.036 nan 8.210 nan 0.000 0.445 591 A N 7.852 130.786 122.820 0.189 0.000 2.425 591 A HA 0.505 4.823 4.320 -0.003 0.000 0.242 591 A C -2.404 175.007 177.584 -0.289 0.000 1.077 591 A CA -1.014 51.033 52.037 0.016 0.000 0.781 591 A CB -0.391 18.590 19.000 -0.033 0.000 1.020 591 A HN 0.406 nan 8.150 nan 0.000 0.494 592 P HA 0.313 nan 4.420 nan 0.000 0.265 592 P C 0.633 177.088 177.300 -1.408 0.000 1.187 592 P CA 1.142 63.162 63.100 -1.800 0.000 0.766 592 P CB 0.811 31.936 31.700 -0.957 0.000 0.820 593 G N 1.137 108.728 108.800 -2.016 0.000 2.604 593 G HA2 0.234 4.192 3.960 -0.003 0.000 0.242 593 G HA3 0.234 4.192 3.960 -0.003 0.000 0.242 593 G C -1.811 172.609 174.900 -0.800 0.000 1.208 593 G CA -0.284 44.217 45.100 -0.999 0.000 0.912 593 G HN 0.334 nan 8.290 nan 0.000 0.502 594 Y N 2.667 122.851 120.300 -0.193 0.000 2.359 594 Y HA 0.407 4.956 4.550 -0.003 0.000 0.334 594 Y C 2.206 178.231 175.900 0.208 0.000 1.058 594 Y CA -0.466 57.669 58.100 0.058 0.000 1.244 594 Y CB 1.050 39.598 38.460 0.147 0.000 1.187 594 Y HN 0.561 nan 8.280 nan 0.000 0.510 595 R N 3.378 123.697 120.500 -0.303 0.000 2.280 595 R HA 0.154 4.492 4.340 -0.003 0.000 0.207 595 R C 1.274 177.182 176.300 -0.653 0.000 1.043 595 R CA 0.983 56.865 56.100 -0.364 0.000 1.006 595 R CB -0.214 29.778 30.300 -0.512 0.000 0.885 595 R HN 0.995 nan 8.270 nan 0.000 0.467 596 G N 0.623 108.626 108.800 -1.329 0.000 2.399 596 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.216 596 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.216 596 G C 0.038 174.709 174.900 -0.381 0.000 1.096 596 G CA 0.186 44.857 45.100 -0.714 0.000 0.650 596 G HN 0.556 nan 8.290 nan 0.000 0.512 597 Y N 0.077 120.190 120.300 -0.311 0.000 2.420 597 Y HA 0.677 5.226 4.550 -0.003 0.000 0.334 597 Y C 0.775 176.687 175.900 0.020 0.000 1.094 597 Y CA -0.809 57.247 58.100 -0.073 0.000 1.126 597 Y CB 1.664 40.082 38.460 -0.069 0.000 1.217 597 Y HN 1.863 nan 8.280 nan 0.000 0.462 598 G N 0.483 109.420 108.800 0.227 0.000 2.685 598 G HA2 0.288 4.246 3.960 -0.003 0.000 0.387 598 G HA3 0.288 4.246 3.960 -0.003 0.000 0.387 598 G C -0.536 174.510 174.900 0.243 0.000 1.324 598 G CA -0.610 44.608 45.100 0.197 0.000 0.878 598 G HN 1.556 nan 8.290 nan 0.000 0.527 599 A N 0.030 122.961 122.820 0.186 0.000 2.483 599 A HA 0.559 4.877 4.320 -0.003 0.000 0.238 599 A C 0.869 178.558 177.584 0.174 0.000 1.070 599 A CA 1.072 53.197 52.037 0.146 0.000 0.770 599 A CB 0.181 19.239 19.000 0.097 0.000 1.008 599 A HN 0.801 nan 8.150 nan 0.000 0.497 600 K N 0.441 120.849 120.400 0.014 0.000 2.090 600 K HA 0.468 4.786 4.320 -0.003 0.000 0.250 600 K C 1.094 177.635 176.600 -0.097 0.000 1.004 600 K CA 0.331 56.521 56.287 -0.162 0.000 0.919 600 K CB 0.646 32.916 32.500 -0.383 0.000 1.045 600 K HN 1.358 nan 8.250 nan 0.000 0.471 601 G N 1.232 109.939 108.800 -0.155 0.000 2.296 601 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.282 601 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.282 601 G C 0.240 175.012 174.900 -0.213 0.000 1.014 601 G CA 0.862 45.789 45.100 -0.287 0.000 0.812 601 G HN 0.884 nan 8.290 nan 0.000 0.508 602 N N -0.464 118.216 118.700 -0.035 0.000 2.346 602 N HA 0.322 5.061 4.740 -0.003 0.000 0.225 602 N C -0.019 175.560 175.510 0.115 0.000 1.144 602 N CA -0.327 52.748 53.050 0.041 0.000 0.837 602 N CB 0.092 38.643 38.487 0.106 0.000 1.069 602 N HN 0.668 nan 8.380 nan 0.000 0.487 603 Y N -1.701 118.609 120.300 0.018 0.000 2.492 603 Y HA 0.513 5.061 4.550 -0.003 0.000 0.346 603 Y C -0.855 175.042 175.900 -0.005 0.000 0.997 603 Y CA -1.357 56.748 58.100 0.008 0.000 1.025 603 Y CB 0.516 38.973 38.460 -0.005 0.000 1.263 603 Y HN -0.190 nan 8.280 nan 0.000 0.454 604 I N 3.791 124.454 120.570 0.156 0.000 2.347 604 I HA 0.105 4.273 4.170 -0.003 0.000 0.294 604 I C 0.366 176.575 176.117 0.154 0.000 1.090 604 I CA -0.041 61.308 61.300 0.082 0.000 1.314 604 I CB 0.571 38.621 38.000 0.084 0.000 1.423 604 I HN 0.740 nan 8.210 nan 0.000 0.503 605 E N 6.391 126.656 120.200 0.108 0.000 2.392 605 E HA -0.020 4.328 4.350 -0.003 0.000 0.264 605 E C -0.237 176.397 176.600 0.056 0.000 1.024 605 E CA -0.261 56.224 56.400 0.142 0.000 0.903 605 E CB 0.683 30.435 29.700 0.086 0.000 0.963 605 E HN 0.480 nan 8.360 nan 0.000 0.432 606 N N 5.156 123.873 118.700 0.029 0.000 2.419 606 N HA 0.152 4.890 4.740 -0.003 0.000 0.277 606 N C -1.892 173.612 175.510 -0.010 0.000 1.006 606 N CA -2.045 51.004 53.050 -0.002 0.000 0.923 606 N CB 1.494 39.969 38.487 -0.020 0.000 1.140 606 N HN 0.319 nan 8.380 nan 0.000 0.488 607 P HA -0.171 nan 4.420 nan 0.000 0.217 607 P C 1.419 178.711 177.300 -0.013 0.000 1.151 607 P CA 0.960 64.054 63.100 -0.010 0.000 0.849 607 P CB 0.489 32.182 31.700 -0.010 0.000 0.787 608 L N -0.114 121.099 121.223 -0.016 0.000 2.131 608 L HA -0.100 4.238 4.340 -0.003 0.000 0.210 608 L C 2.731 179.588 176.870 -0.021 0.000 1.092 608 L CA 1.712 56.543 54.840 -0.015 0.000 0.759 608 L CB -1.696 40.355 42.059 -0.014 0.000 0.903 608 L HN -0.051 nan 8.230 nan 0.000 0.435 609 S N -0.927 114.751 115.700 -0.036 0.000 2.368 609 S HA -0.135 4.333 4.470 -0.003 0.000 0.225 609 S C 2.104 176.679 174.600 -0.042 0.000 1.030 609 S CA 1.299 59.462 58.200 -0.062 0.000 0.999 609 S CB -0.345 62.788 63.200 -0.111 0.000 0.844 609 S HN 0.231 nan 8.310 nan 0.000 0.459 610 V N 2.226 122.124 119.914 -0.026 0.000 2.343 610 V HA -0.180 3.938 4.120 -0.003 0.000 0.247 610 V C 2.441 178.532 176.094 -0.006 0.000 1.051 610 V CA 1.686 63.978 62.300 -0.013 0.000 1.036 610 V CB -0.574 31.245 31.823 -0.006 0.000 0.654 610 V HN 0.431 nan 8.190 nan 0.000 0.451 611 K N 0.398 120.795 120.400 -0.006 0.000 2.002 611 K HA -0.274 4.044 4.320 -0.003 0.000 0.209 611 K C 2.409 179.011 176.600 0.004 0.000 1.048 611 K CA 2.010 58.297 56.287 -0.001 0.000 0.930 611 K CB -0.175 32.324 32.500 -0.001 0.000 0.714 611 K HN 0.235 nan 8.250 nan 0.000 0.438 612 R N 1.334 121.836 120.500 0.003 0.000 2.091 612 R HA -0.184 4.154 4.340 -0.003 0.000 0.238 612 R C 2.281 178.592 176.300 0.018 0.000 1.136 612 R CA 2.056 58.163 56.100 0.013 0.000 0.959 612 R CB -0.772 29.536 30.300 0.014 0.000 0.856 612 R HN 0.273 nan 8.270 nan 0.000 0.437 613 Q N 0.834 120.640 119.800 0.010 0.000 2.061 613 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 613 Q C 1.693 177.706 176.000 0.022 0.000 0.984 613 Q CA 2.442 58.255 55.803 0.017 0.000 0.846 613 Q CB -0.195 28.546 28.738 0.004 0.000 0.902 613 Q HN 0.623 nan 8.270 nan 0.000 0.421 614 E N 0.010 120.220 120.200 0.015 0.000 2.077 614 E HA -0.231 4.117 4.350 -0.003 0.000 0.193 614 E C 1.978 178.589 176.600 0.019 0.000 0.989 614 E CA 1.173 57.583 56.400 0.016 0.000 0.800 614 E CB -0.193 29.514 29.700 0.011 0.000 0.746 614 E HN 0.549 nan 8.360 nan 0.000 0.452 615 E N 0.755 120.966 120.200 0.019 0.000 2.118 615 E HA -0.206 4.141 4.350 -0.003 0.000 0.195 615 E C 2.038 178.654 176.600 0.027 0.000 0.992 615 E CA 0.886 57.299 56.400 0.021 0.000 0.804 615 E CB 0.010 29.722 29.700 0.020 0.000 0.741 615 E HN 0.247 nan 8.360 nan 0.000 0.458 616 I N 1.239 121.829 120.570 0.033 0.000 2.163 616 I HA -0.248 3.920 4.170 -0.003 0.000 0.240 616 I C 1.977 178.117 176.117 0.039 0.000 1.081 616 I CA 1.045 62.370 61.300 0.042 0.000 1.353 616 I CB -0.341 37.693 38.000 0.057 0.000 1.054 616 I HN 0.081 nan 8.210 nan 0.000 0.407 617 D N 1.112 121.534 120.400 0.036 0.000 2.158 617 D HA -0.240 4.398 4.640 -0.003 0.000 0.197 617 D C 2.018 178.334 176.300 0.026 0.000 0.995 617 D CA 1.351 55.371 54.000 0.032 0.000 0.846 617 D CB -0.204 40.614 40.800 0.029 0.000 0.941 617 D HN 0.350 nan 8.370 nan 0.000 0.456 618 K N 0.822 121.235 120.400 0.023 0.000 1.985 618 K HA -0.110 4.208 4.320 -0.003 0.000 0.210 618 K C 2.386 178.997 176.600 0.019 0.000 1.047 618 K CA 0.822 57.121 56.287 0.019 0.000 0.932 618 K CB -0.181 32.329 32.500 0.017 0.000 0.716 618 K HN 0.037 nan 8.250 nan 0.000 0.439 619 I N 1.288 121.871 120.570 0.022 0.000 2.194 619 I HA -0.346 3.822 4.170 -0.003 0.000 0.246 619 I C 2.603 178.733 176.117 0.022 0.000 1.093 619 I CA 1.465 62.778 61.300 0.021 0.000 1.355 619 I CB -0.382 37.632 38.000 0.024 0.000 1.046 619 I HN 0.385 nan 8.210 nan 0.000 0.413 620 Q N 0.356 120.171 119.800 0.025 0.000 1.993 620 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 620 Q C 2.485 178.497 176.000 0.020 0.000 0.984 620 Q CA 2.067 57.885 55.803 0.025 0.000 0.837 620 Q CB -0.198 28.559 28.738 0.030 0.000 0.902 620 Q HN 0.437 nan 8.270 nan 0.000 0.423 621 S N 1.171 116.882 115.700 0.020 0.000 2.369 621 S HA -0.245 4.223 4.470 -0.003 0.000 0.225 621 S C 1.794 176.402 174.600 0.014 0.000 1.043 621 S CA 1.700 59.910 58.200 0.016 0.000 1.074 621 S CB -0.417 62.793 63.200 0.016 0.000 0.962 621 S HN 0.364 nan 8.310 nan 0.000 0.433 622 E N 0.919 121.127 120.200 0.014 0.000 2.033 622 E HA -0.172 4.176 4.350 -0.003 0.000 0.199 622 E C 2.183 178.790 176.600 0.012 0.000 1.011 622 E CA 1.354 57.761 56.400 0.012 0.000 0.815 622 E CB -0.434 29.273 29.700 0.012 0.000 0.755 622 E HN 0.399 nan 8.360 nan 0.000 0.451 623 L N 0.701 121.932 121.223 0.013 0.000 2.083 623 L HA -0.196 4.142 4.340 -0.003 0.000 0.209 623 L C 2.665 179.542 176.870 0.012 0.000 1.083 623 L CA 1.169 56.016 54.840 0.013 0.000 0.752 623 L CB -0.369 41.699 42.059 0.014 0.000 0.899 623 L HN 0.206 nan 8.230 nan 0.000 0.433 624 E N 0.362 120.569 120.200 0.012 0.000 2.106 624 E HA -0.214 4.134 4.350 -0.003 0.000 0.192 624 E C 2.214 178.819 176.600 0.009 0.000 0.984 624 E CA 1.065 57.471 56.400 0.010 0.000 0.806 624 E CB 0.054 29.761 29.700 0.012 0.000 0.750 624 E HN 0.458 nan 8.360 nan 0.000 0.458 625 A N 0.920 123.746 122.820 0.010 0.000 1.968 625 A HA 0.052 4.370 4.320 -0.003 0.000 0.217 625 A C 2.200 179.789 177.584 0.008 0.000 1.169 625 A CA 1.235 53.277 52.037 0.009 0.000 0.638 625 A CB -0.391 18.614 19.000 0.009 0.000 0.812 625 A HN 0.334 nan 8.150 nan 0.000 0.446 626 A N -0.838 121.988 122.820 0.009 0.000 2.261 626 A HA 0.412 4.730 4.320 -0.003 0.000 0.208 626 A C 1.499 179.088 177.584 0.009 0.000 1.223 626 A CA 0.889 52.931 52.037 0.008 0.000 0.833 626 A CB -1.438 17.567 19.000 0.009 0.000 0.830 626 A HN 1.884 nan 8.150 nan 0.000 0.483 627 G N -0.312 108.493 108.800 0.008 0.000 2.351 627 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.297 627 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.297 627 G C -0.077 174.830 174.900 0.011 0.000 1.054 627 G CA 0.680 45.785 45.100 0.009 0.000 1.123 627 G HN 0.634 nan 8.290 nan 0.000 0.512 628 K N 0.304 120.711 120.400 0.012 0.000 2.156 628 K HA 0.558 4.876 4.320 -0.003 0.000 0.254 628 K C 0.526 177.134 176.600 0.014 0.000 0.950 628 K CA -0.571 55.725 56.287 0.016 0.000 0.849 628 K CB 0.938 33.447 32.500 0.016 0.000 1.100 628 K HN 0.383 nan 8.250 nan 0.000 0.434 629 D N 0.957 121.372 120.400 0.025 0.000 2.377 629 D HA 0.069 4.707 4.640 -0.003 0.000 0.245 629 D C 0.803 177.089 176.300 -0.023 0.000 1.196 629 D CA -0.260 53.749 54.000 0.015 0.000 0.962 629 D CB 0.614 41.455 40.800 0.069 0.000 1.127 629 D HN 0.598 nan 8.370 nan 0.000 0.471 630 R N 0.011 120.445 120.500 -0.111 0.000 2.159 630 R HA -0.204 4.134 4.340 -0.003 0.000 0.237 630 R C 1.249 177.444 176.300 -0.175 0.000 1.131 630 R CA 1.049 57.050 56.100 -0.164 0.000 0.982 630 R CB -0.729 29.430 30.300 -0.235 0.000 0.868 630 R HN 0.520 nan 8.270 nan 0.000 0.453 631 H N 1.148 120.223 119.070 0.009 0.000 2.333 631 H HA 0.094 4.648 4.556 -0.003 0.000 0.302 631 H C 2.323 177.651 175.328 0.001 0.000 1.075 631 H CA 1.646 57.698 56.048 0.006 0.000 1.348 631 H CB -0.249 29.514 29.762 0.001 0.000 1.393 631 H HN 0.422 nan 8.280 nan 0.000 0.509 632 A N 1.191 124.083 122.820 0.119 0.000 1.930 632 A HA -0.080 4.238 4.320 -0.003 0.000 0.217 632 A C 2.635 180.241 177.584 0.037 0.000 1.175 632 A CA 0.962 53.036 52.037 0.061 0.000 0.627 632 A CB -0.727 18.301 19.000 0.047 0.000 0.815 632 A HN 0.265 nan 8.150 nan 0.000 0.443 633 I N -0.816 119.770 120.570 0.026 0.000 2.252 633 I HA -0.248 3.920 4.170 -0.003 0.000 0.245 633 I C 2.807 178.935 176.117 0.019 0.000 1.102 633 I CA 1.437 62.747 61.300 0.017 0.000 1.385 633 I CB -0.332 37.672 38.000 0.006 0.000 1.064 633 I HN 0.395 nan 8.210 nan 0.000 0.414 634 Q N 1.526 121.336 119.800 0.016 0.000 2.061 634 Q HA -0.250 4.088 4.340 -0.003 0.000 0.204 634 Q C 1.934 177.954 176.000 0.033 0.000 0.984 634 Q CA 1.912 57.724 55.803 0.015 0.000 0.846 634 Q CB -0.149 28.600 28.738 0.018 0.000 0.902 634 Q HN 0.558 nan 8.270 nan 0.000 0.421 635 E N -0.065 120.158 120.200 0.038 0.000 2.118 635 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 635 E C 1.862 178.472 176.600 0.016 0.000 0.992 635 E CA 1.083 57.495 56.400 0.019 0.000 0.804 635 E CB -0.148 29.553 29.700 0.002 0.000 0.741 635 E HN 0.445 nan 8.360 nan 0.000 0.458 636 A N 0.892 123.723 122.820 0.019 0.000 1.969 636 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 636 A C 2.131 179.729 177.584 0.023 0.000 1.169 636 A CA 0.877 52.924 52.037 0.018 0.000 0.635 636 A CB -0.332 18.679 19.000 0.018 0.000 0.810 636 A HN 0.107 nan 8.150 nan 0.000 0.445 637 L N -2.452 118.788 121.223 0.028 0.000 2.102 637 L HA 0.234 4.572 4.340 -0.003 0.000 0.202 637 L C 1.278 178.172 176.870 0.040 0.000 1.076 637 L CA 0.798 55.660 54.840 0.037 0.000 0.761 637 L CB 0.038 42.124 42.059 0.046 0.000 0.921 637 L HN 0.507 nan 8.230 nan 0.000 0.444 638 M N 1.107 120.729 119.600 0.037 0.000 2.400 638 M HA 0.300 4.778 4.480 -0.003 0.000 0.192 638 M C -2.842 173.501 176.300 0.071 0.000 0.977 638 M CA -1.424 53.901 55.300 0.043 0.000 0.965 638 M CB 1.877 34.501 32.600 0.041 0.000 2.816 638 M HN -0.291 nan 8.290 nan 0.000 0.413 639 P HA 0.232 nan 4.420 nan 0.000 0.271 639 P C -1.828 175.514 177.300 0.070 0.000 1.216 639 P CA 0.319 63.435 63.100 0.026 0.000 0.776 639 P CB 0.332 32.016 31.700 -0.027 0.000 0.881 640 Y N -0.961 119.289 120.300 -0.084 0.000 2.605 640 Y HA 0.790 5.338 4.550 -0.004 0.000 0.343 640 Y C -0.382 175.480 175.900 -0.063 0.000 1.036 640 Y CA -1.839 56.198 58.100 -0.105 0.000 1.065 640 Y CB 0.840 39.237 38.460 -0.105 0.000 1.288 640 Y HN 0.188 nan 8.280 nan 0.000 0.481 641 E N 1.030 121.245 120.200 0.025 0.000 2.222 641 E HA 0.745 5.093 4.350 -0.003 0.000 0.272 641 E C -1.639 175.136 176.600 0.292 0.000 0.982 641 E CA -0.571 55.870 56.400 0.069 0.000 0.842 641 E CB 1.508 31.253 29.700 0.075 0.000 1.144 641 E HN 0.738 nan 8.360 nan 0.000 0.397 642 L N 3.303 124.688 121.223 0.269 0.000 2.505 642 L HA 0.439 4.777 4.340 -0.003 0.000 0.259 642 L C -2.389 174.631 176.870 0.249 0.000 0.952 642 L CA -2.162 52.874 54.840 0.327 0.000 0.840 642 L CB 2.318 44.518 42.059 0.235 0.000 1.358 642 L HN 0.477 nan 8.230 nan 0.000 0.409 643 P HA 0.070 nan 4.420 nan 0.000 0.267 643 P C 0.278 177.574 177.300 -0.007 0.000 1.200 643 P CA 0.020 63.106 63.100 -0.023 0.000 0.772 643 P CB 0.929 32.509 31.700 -0.201 0.000 0.855 644 A N 3.916 126.713 122.820 -0.039 0.000 1.903 644 A HA -0.298 4.020 4.320 -0.003 0.000 0.219 644 A C 2.041 179.553 177.584 -0.120 0.000 1.191 644 A CA 2.251 54.256 52.037 -0.054 0.000 0.638 644 A CB -1.268 17.701 19.000 -0.051 0.000 0.823 644 A HN 0.631 nan 8.150 nan 0.000 0.451 645 K N -2.129 118.119 120.400 -0.254 0.000 2.286 645 K HA -0.183 4.135 4.320 -0.003 0.000 0.203 645 K C 0.367 176.677 176.600 -0.484 0.000 1.045 645 K CA 1.614 57.638 56.287 -0.437 0.000 0.935 645 K CB -0.215 31.871 32.500 -0.690 0.000 0.737 645 K HN 0.607 nan 8.250 nan 0.000 0.460 646 Y N -0.553 119.747 120.300 0.000 0.000 2.660 646 Y HA 0.244 4.792 4.550 -0.004 0.000 0.254 646 Y C 1.131 177.043 175.900 0.020 0.000 1.176 646 Y CA -0.492 57.617 58.100 0.015 0.000 1.195 646 Y CB 0.500 38.982 38.460 0.037 0.000 1.190 646 Y HN -0.091 nan 8.280 nan 0.000 0.535 647 K N 1.255 121.710 120.400 0.091 0.000 2.288 647 K HA 0.172 4.490 4.320 -0.003 0.000 0.201 647 K C 1.095 177.706 176.600 0.020 0.000 1.048 647 K CA 0.479 56.792 56.287 0.044 0.000 0.956 647 K CB -0.019 32.479 32.500 -0.003 0.000 0.746 647 K HN 0.252 nan 8.250 nan 0.000 0.461 648 A N 1.161 123.996 122.820 0.025 0.000 2.448 648 A HA 0.126 4.444 4.320 -0.003 0.000 0.239 648 A C -0.209 177.377 177.584 0.003 0.000 1.080 648 A CA 0.027 52.066 52.037 0.002 0.000 0.779 648 A CB 0.190 19.195 19.000 0.008 0.000 1.026 648 A HN 0.344 nan 8.150 nan 0.000 0.499 649 R N 0.539 121.020 120.500 -0.032 0.000 2.546 649 R HA 0.234 4.572 4.340 -0.003 0.000 0.266 649 R C -0.722 175.576 176.300 -0.002 0.000 1.086 649 R CA -0.657 55.423 56.100 -0.034 0.000 1.160 649 R CB 0.412 30.649 30.300 -0.105 0.000 1.138 649 R HN 0.754 nan 8.270 nan 0.000 0.567 650 N N 2.149 120.859 118.700 0.016 0.000 2.457 650 N HA 0.023 4.761 4.740 -0.003 0.000 0.250 650 N C -0.637 174.881 175.510 0.013 0.000 0.982 650 N CA -0.215 52.842 53.050 0.012 0.000 0.941 650 N CB 1.481 39.974 38.487 0.010 0.000 1.120 650 N HN 0.543 nan 8.380 nan 0.000 0.505 651 E N 2.702 122.903 120.200 0.003 0.000 2.414 651 E HA 0.063 4.411 4.350 -0.003 0.000 0.263 651 E C -0.529 176.073 176.600 0.002 0.000 1.000 651 E CA 0.124 56.526 56.400 0.003 0.000 0.914 651 E CB 0.770 30.469 29.700 -0.002 0.000 0.948 651 E HN 0.371 nan 8.360 nan 0.000 0.444 652 R N 2.715 123.219 120.500 0.007 0.000 2.867 652 R HA 0.309 4.647 4.340 -0.003 0.000 0.268 652 R C -1.023 175.281 176.300 0.006 0.000 1.014 652 R CA -1.264 54.840 56.100 0.006 0.000 0.946 652 R CB 0.927 31.234 30.300 0.012 0.000 1.208 652 R HN 0.465 nan 8.270 nan 0.000 0.477 653 L N 1.655 122.887 121.223 0.015 0.000 2.597 653 L HA 0.170 4.508 4.340 -0.003 0.000 0.271 653 L C 0.926 177.792 176.870 -0.006 0.000 1.157 653 L CA 1.871 56.725 54.840 0.023 0.000 0.928 653 L CB 0.198 42.305 42.059 0.081 0.000 1.216 653 L HN 0.994 nan 8.230 nan 0.000 0.481 654 G N 2.335 111.107 108.800 -0.048 0.000 2.284 654 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.201 654 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.201 654 G C 0.218 175.089 174.900 -0.047 0.000 0.998 654 G CA -0.074 44.983 45.100 -0.071 0.000 0.651 654 G HN 0.575 nan 8.290 nan 0.000 0.489 655 D N 1.532 121.917 120.400 -0.024 0.000 2.346 655 D HA 0.554 5.192 4.640 -0.003 0.000 0.236 655 D C 0.784 177.071 176.300 -0.022 0.000 1.259 655 D CA 1.635 55.628 54.000 -0.012 0.000 0.898 655 D CB 0.826 41.627 40.800 0.001 0.000 1.178 655 D HN 1.157 nan 8.370 nan 0.000 0.457 656 K N 0.000 120.392 120.400 -0.014 0.000 2.780 656 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 656 K CA 0.000 nan 56.287 nan 0.000 0.838 656 K CB 0.000 nan 32.500 nan 0.000 1.064 656 K HN 0.000 nan 8.250 nan 0.000 0.543